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/LLLL-7199807b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LLLL-7199807b/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/LLLL-7199807b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LLLL-7199807b/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/LLLL-7199807b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LLLL-7199807b/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/LLLL-7199807b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LLLL-7199807b/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/LLLL-7199807b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LLLL-7199807b/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/LLLL-7199807b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LLLL-7199807b/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/LLLL-7199807b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LLLL-7199807b/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/LLLL-7199807b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LLLL-7199807b/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/LLLL-7199807b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LLLL-7199807b/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/LLLL-7199807b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/LLLL-7199807b/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.385 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: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.524 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -258.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149505 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -81.193 Base-Backbone interact. energy: -1.135 local terms energy: -93.011820 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -136.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.909304 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.162 local terms energy: -84.336053 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.277799 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.360 local terms energy: -78.821502 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.337 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373770 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.507 local terms energy: -78.531164 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.247 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -131.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205434 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.793 local terms energy: -88.137609 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.800 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -104.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840163 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.259 local terms energy: -60.321247 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004677 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.393 local terms energy: -60.672292 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 4.965 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -245.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.433040 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -62.202 Base-Backbone interact. energy: -1.141 local terms energy: -113.147745 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -294.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080536 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.142 local terms energy: -96.816575 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -213.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033247 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -60.279 Base-Backbone interact. energy: 0.395 local terms energy: -86.719400 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.497 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -222.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252120 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.021 local terms energy: -85.807284 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -161.094121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094121 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.398 local terms energy: -81.430023 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.733 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: 4 Temperature: 1.200000 Total energy: -130.200819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.200819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.200819 (E_RNA) where: Base-Base interactions energy: -53.783 where: short stacking energy: -49.434 Base-Backbone interact. energy: -0.047 local terms energy: -76.371056 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -9.292 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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -121.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.369667 (E_RNA) where: Base-Base interactions energy: -52.018 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.262 local terms energy: -69.089794 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420920 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.112 local terms energy: -64.479069 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -109.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801962 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.466 local terms energy: -58.793937 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 0.824 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -294.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745753 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -91.279 Base-Backbone interact. energy: 0.226 local terms energy: -110.645796 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -250.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617146 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.423 local terms energy: -92.451000 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -214.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569860 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.437 local terms energy: -80.777551 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -136.558750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.558750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.558750 (E_RNA) where: Base-Base interactions energy: -45.564 where: short stacking energy: -43.991 Base-Backbone interact. energy: 0.046 local terms energy: -91.040934 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -139.580778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.580778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.580778 (E_RNA) where: Base-Base interactions energy: -59.901 where: short stacking energy: -45.894 Base-Backbone interact. energy: -0.343 local terms energy: -79.337524 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -9.470 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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -109.485272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.485272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.485272 (E_RNA) where: Base-Base interactions energy: -44.649 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.246 local terms energy: -64.590249 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.664 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -343.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131017 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.775 local terms energy: -118.085428 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219426 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.224 local terms energy: -106.374935 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -272.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213907 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.422 local terms energy: -105.411026 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.337 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -170.857611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.857611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.857611 (E_RNA) where: Base-Base interactions energy: -78.056 where: short stacking energy: -60.566 Base-Backbone interact. energy: -1.156 local terms energy: -91.646071 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -14.469 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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -188.171791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.171791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.171791 (E_RNA) where: Base-Base interactions energy: -95.654 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.268 local terms energy: -92.249476 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581504 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.325 local terms energy: -77.514142 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.638 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -130.039145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.039145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.039145 (E_RNA) where: Base-Base interactions energy: -64.355 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.304 local terms energy: -65.380761 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -5.750 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -111.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.237764 (E_RNA) where: Base-Base interactions energy: -41.428 where: short stacking energy: -17.043 Base-Backbone interact. energy: -0.316 local terms energy: -69.494253 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -343.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173358 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.365 local terms energy: -120.439699 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -323.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769753 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.243 local terms energy: -109.051404 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.482 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -253.225266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.225266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.225266 (E_RNA) where: Base-Base interactions energy: -168.774 where: short stacking energy: -74.121 Base-Backbone interact. energy: 0.681 local terms energy: -85.132917 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -18.402 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: 7 Temperature: 1.100000 Total energy: -144.106923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.106923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.106923 (E_RNA) where: Base-Base interactions energy: -61.218 where: short stacking energy: -54.681 Base-Backbone interact. energy: -0.484 local terms energy: -82.404511 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -135.995707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.995707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.995707 (E_RNA) where: Base-Base interactions energy: -58.685 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.174 local terms energy: -77.137253 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -6.632 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: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -192.165206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.165206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.165206 (E_RNA) where: Base-Base interactions energy: -112.453 where: short stacking energy: -55.251 Base-Backbone interact. energy: 0.442 local terms energy: -80.154007 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -129.695076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.695076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.695076 (E_RNA) where: Base-Base interactions energy: -50.198 where: short stacking energy: -38.395 Base-Backbone interact. energy: -0.257 local terms energy: -79.239870 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -6.243 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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -123.515878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.515878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.515878 (E_RNA) where: Base-Base interactions energy: -48.618 where: short stacking energy: -45.215 Base-Backbone interact. energy: -0.077 local terms energy: -74.821193 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.422752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.422752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.422752 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.234 local terms energy: -70.762293 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -11.124 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -332.226046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226046 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.064 local terms energy: -121.466240 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -336.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237094 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.305 local terms energy: -108.094403 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -258.239063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.239063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.239063 (E_RNA) where: Base-Base interactions energy: -157.758 where: short stacking energy: -68.744 Base-Backbone interact. energy: -0.118 local terms energy: -100.362246 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -14.526 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -164.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.716507 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -55.949 Base-Backbone interact. energy: -1.491 local terms energy: -81.365133 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -157.018658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.018658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.018658 (E_RNA) where: Base-Base interactions energy: -75.504 where: short stacking energy: -55.197 Base-Backbone interact. energy: 1.053 local terms energy: -82.567794 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -129.196088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.196088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.196088 (E_RNA) where: Base-Base interactions energy: -50.036 where: short stacking energy: -43.676 Base-Backbone interact. energy: -0.347 local terms energy: -78.813410 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -194.865248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.865248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.865248 (E_RNA) where: Base-Base interactions energy: -115.200 where: short stacking energy: -60.591 Base-Backbone interact. energy: -1.427 local terms energy: -78.238040 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -151.917545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.917545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.917545 (E_RNA) where: Base-Base interactions energy: -72.208 where: short stacking energy: -37.276 Base-Backbone interact. energy: -1.480 local terms energy: -78.229396 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -118.991214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.991214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.991214 (E_RNA) where: Base-Base interactions energy: -38.963 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.149 local terms energy: -79.879167 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -7.851 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -109.356127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.356127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.356127 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -31.021 Base-Backbone interact. energy: -0.353 local terms energy: -74.532830 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -15.283 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: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -329.227438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227438 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.005 local terms energy: -117.096952 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -348.607340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.607340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607340 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.043 local terms energy: -103.999041 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -273.378679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.378679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.378679 (E_RNA) where: Base-Base interactions energy: -173.937 where: short stacking energy: -76.248 Base-Backbone interact. energy: -0.053 local terms energy: -99.388557 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -176.973113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.973113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.973113 (E_RNA) where: Base-Base interactions energy: -84.926 where: short stacking energy: -63.761 Base-Backbone interact. energy: 0.978 local terms energy: -93.024199 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -13.248 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726264 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -59.598 Base-Backbone interact. energy: 1.157 local terms energy: -78.885271 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -231.574955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.574955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.574955 (E_RNA) where: Base-Base interactions energy: -135.105 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.486 local terms energy: -95.983447 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -129.126312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.126312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.126312 (E_RNA) where: Base-Base interactions energy: -42.863 where: short stacking energy: -40.243 Base-Backbone interact. energy: -0.324 local terms energy: -85.939350 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -163.259641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.259641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.259641 (E_RNA) where: Base-Base interactions energy: -76.565 where: short stacking energy: -36.445 Base-Backbone interact. energy: -0.799 local terms energy: -85.894988 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -4.647 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: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -112.218287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.218287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.218287 (E_RNA) where: Base-Base interactions energy: -38.732 where: short stacking energy: -38.504 Base-Backbone interact. energy: -0.209 local terms energy: -73.278049 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -1.008 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -134.113419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.113419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.113419 (E_RNA) where: Base-Base interactions energy: -55.188 where: short stacking energy: -41.853 Base-Backbone interact. energy: -0.250 local terms energy: -78.675221 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -367.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.157661 (E_RNA) where: Base-Base interactions energy: -241.701 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.319 local terms energy: -125.137924 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -32.760 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: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -344.703368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.703368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703368 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.013 local terms energy: -123.427034 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -270.270113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.270113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.270113 (E_RNA) where: Base-Base interactions energy: -172.966 where: short stacking energy: -69.635 Base-Backbone interact. energy: -0.502 local terms energy: -96.801969 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -11.026 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: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -176.217270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.217270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.217270 (E_RNA) where: Base-Base interactions energy: -90.391 where: short stacking energy: -67.603 Base-Backbone interact. energy: -0.213 local terms energy: -85.613776 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -14.394 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: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -244.337603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.337603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.337603 (E_RNA) where: Base-Base interactions energy: -149.036 where: short stacking energy: -70.933 Base-Backbone interact. energy: -0.761 local terms energy: -94.540132 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -15.438 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -202.673259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.673259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.673259 (E_RNA) where: Base-Base interactions energy: -110.113 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.080 local terms energy: -92.480611 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -177.157267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.157267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.157267 (E_RNA) where: Base-Base interactions energy: -107.993 where: short stacking energy: -62.124 Base-Backbone interact. energy: -0.188 local terms energy: -68.976885 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -133.863810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.863810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.863810 (E_RNA) where: Base-Base interactions energy: -45.139 where: short stacking energy: -44.319 Base-Backbone interact. energy: -0.106 local terms energy: -88.618390 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -115.512807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.512807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.512807 (E_RNA) where: Base-Base interactions energy: -43.906 where: short stacking energy: -35.025 Base-Backbone interact. energy: -0.142 local terms energy: -71.464838 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -113.224524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.224524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.224524 (E_RNA) where: Base-Base interactions energy: -44.548 where: short stacking energy: -35.822 Base-Backbone interact. energy: -0.119 local terms energy: -68.557390 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -12.717 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: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -380.797780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.797780 (E_RNA) where: Base-Base interactions energy: -257.455 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.006 local terms energy: -123.337373 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -347.086513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.086513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.086513 (E_RNA) where: Base-Base interactions energy: -239.855 where: short stacking energy: -102.617 Base-Backbone interact. energy: -0.484 local terms energy: -106.747796 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -255.946997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.946997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.946997 (E_RNA) where: Base-Base interactions energy: -161.886 where: short stacking energy: -63.945 Base-Backbone interact. energy: -0.855 local terms energy: -93.206130 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -11.755 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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -259.766912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.766912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.766912 (E_RNA) where: Base-Base interactions energy: -163.658 where: short stacking energy: -83.111 Base-Backbone interact. energy: -0.256 local terms energy: -95.853205 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -15.958 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: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -205.065505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.065505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.065505 (E_RNA) where: Base-Base interactions energy: -114.155 where: short stacking energy: -67.845 Base-Backbone interact. energy: -0.687 local terms energy: -90.222665 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -198.552274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.552274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.552274 (E_RNA) where: Base-Base interactions energy: -103.608 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.792 local terms energy: -94.152433 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -170.910972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.910972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.910972 (E_RNA) where: Base-Base interactions energy: -83.630 where: short stacking energy: -64.045 Base-Backbone interact. energy: -0.197 local terms energy: -87.083734 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -14.963 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -120.334151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.334151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.334151 (E_RNA) where: Base-Base interactions energy: -40.674 where: short stacking energy: -34.406 Base-Backbone interact. energy: 0.270 local terms energy: -79.930176 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -105.703161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.703161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.703161 (E_RNA) where: Base-Base interactions energy: -34.720 where: short stacking energy: -32.730 Base-Backbone interact. energy: 1.140 local terms energy: -72.122935 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -112.240575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.240575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.240575 (E_RNA) where: Base-Base interactions energy: -43.122 where: short stacking energy: -43.122 Base-Backbone interact. energy: -0.117 local terms energy: -69.001840 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -357.991694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.991694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.991694 (E_RNA) where: Base-Base interactions energy: -241.023 where: short stacking energy: -99.362 Base-Backbone interact. energy: -0.495 local terms energy: -116.473778 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -384.469842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.469842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.469842 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.017 local terms energy: -115.846411 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -276.675199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.675199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.675199 (E_RNA) where: Base-Base interactions energy: -179.594 where: short stacking energy: -76.902 Base-Backbone interact. energy: 0.311 local terms energy: -97.391659 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -267.257732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.257732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.257732 (E_RNA) where: Base-Base interactions energy: -166.820 where: short stacking energy: -77.721 Base-Backbone interact. energy: 0.013 local terms energy: -100.450830 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -12.165 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: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -212.441091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.441091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.441091 (E_RNA) where: Base-Base interactions energy: -120.967 where: short stacking energy: -70.868 Base-Backbone interact. energy: -0.061 local terms energy: -91.413572 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -193.559185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.559185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.559185 (E_RNA) where: Base-Base interactions energy: -110.412 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.460 local terms energy: -82.687117 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -132.287440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.287440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.287440 (E_RNA) where: Base-Base interactions energy: -56.149 where: short stacking energy: -43.461 Base-Backbone interact. energy: -0.132 local terms energy: -76.006537 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -132.292161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.292161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.292161 (E_RNA) where: Base-Base interactions energy: -49.079 where: short stacking energy: -48.598 Base-Backbone interact. energy: 0.873 local terms energy: -84.086316 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -8.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -117.267998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.267998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.267998 (E_RNA) where: Base-Base interactions energy: -37.730 where: short stacking energy: -37.730 Base-Backbone interact. energy: -0.243 local terms energy: -79.295007 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -6.607 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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -119.274287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.274287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.274287 (E_RNA) where: Base-Base interactions energy: -48.630 where: short stacking energy: -48.630 Base-Backbone interact. energy: -0.262 local terms energy: -70.382379 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -361.153527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.153527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.153527 (E_RNA) where: Base-Base interactions energy: -246.464 where: short stacking energy: -101.235 Base-Backbone interact. energy: -0.468 local terms energy: -114.222068 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -373.150787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.150787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.150787 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.031 local terms energy: -115.359723 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -32.831 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -363.622825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.622825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.622825 (E_RNA) where: Base-Base interactions energy: -249.728 where: short stacking energy: -108.254 Base-Backbone interact. energy: -0.148 local terms energy: -113.746115 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -254.352962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.352962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.352962 (E_RNA) where: Base-Base interactions energy: -171.053 where: short stacking energy: -70.754 Base-Backbone interact. energy: 0.150 local terms energy: -83.449341 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -222.762733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.762733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.762733 (E_RNA) where: Base-Base interactions energy: -125.849 where: short stacking energy: -75.049 Base-Backbone interact. energy: -0.185 local terms energy: -96.728697 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -267.890874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.890874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.890874 (E_RNA) where: Base-Base interactions energy: -177.046 where: short stacking energy: -65.479 Base-Backbone interact. energy: -0.172 local terms energy: -90.671985 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -206.881111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.881111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.881111 (E_RNA) where: Base-Base interactions energy: -113.692 where: short stacking energy: -68.334 Base-Backbone interact. energy: -0.286 local terms energy: -92.902744 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -190.939852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.939852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.939852 (E_RNA) where: Base-Base interactions energy: -124.516 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.148 local terms energy: -66.275673 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -118.654020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.654020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.654020 (E_RNA) where: Base-Base interactions energy: -43.306 where: short stacking energy: -39.290 Base-Backbone interact. energy: -1.204 local terms energy: -74.143751 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -2.444 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: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -107.697647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.697647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.697647 (E_RNA) where: Base-Base interactions energy: -42.213 where: short stacking energy: -31.091 Base-Backbone interact. energy: -1.960 local terms energy: -63.524778 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -389.039774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.039774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.039774 (E_RNA) where: Base-Base interactions energy: -256.955 where: short stacking energy: -119.433 Base-Backbone interact. energy: -0.631 local terms energy: -131.454143 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -352.769863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.769863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.769863 (E_RNA) where: Base-Base interactions energy: -241.004 where: short stacking energy: -101.705 Base-Backbone interact. energy: -0.239 local terms energy: -111.526603 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -365.844496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.844496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.844496 (E_RNA) where: Base-Base interactions energy: -249.730 where: short stacking energy: -113.660 Base-Backbone interact. energy: 0.213 local terms energy: -116.327677 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -271.308869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.308869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.308869 (E_RNA) where: Base-Base interactions energy: -169.426 where: short stacking energy: -70.567 Base-Backbone interact. energy: -0.336 local terms energy: -101.546379 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -12.664 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: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -302.988346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.988346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.988346 (E_RNA) where: Base-Base interactions energy: -207.316 where: short stacking energy: -89.119 Base-Backbone interact. energy: 0.132 local terms energy: -95.803968 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -203.118970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.118970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.118970 (E_RNA) where: Base-Base interactions energy: -113.399 where: short stacking energy: -67.097 Base-Backbone interact. energy: -0.070 local terms energy: -89.649241 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -218.184768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.184768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.184768 (E_RNA) where: Base-Base interactions energy: -129.350 where: short stacking energy: -64.853 Base-Backbone interact. energy: -1.096 local terms energy: -87.739045 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -200.129055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.129055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.129055 (E_RNA) where: Base-Base interactions energy: -113.734 where: short stacking energy: -62.561 Base-Backbone interact. energy: 0.254 local terms energy: -86.649115 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -117.828570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.828570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.828570 (E_RNA) where: Base-Base interactions energy: -50.235 where: short stacking energy: -44.640 Base-Backbone interact. energy: 0.302 local terms energy: -67.895401 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -109.259728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.259728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.259728 (E_RNA) where: Base-Base interactions energy: -37.612 where: short stacking energy: -35.811 Base-Backbone interact. energy: 0.307 local terms energy: -71.954412 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: 4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -398.922862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.922862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.922862 (E_RNA) where: Base-Base interactions energy: -271.245 where: short stacking energy: -125.300 Base-Backbone interact. energy: -0.029 local terms energy: -127.648913 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -391.951163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.951163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.951163 (E_RNA) where: Base-Base interactions energy: -270.567 where: short stacking energy: -120.597 Base-Backbone interact. energy: -0.156 local terms energy: -121.228057 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -36.714 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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -350.319058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.319058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.319058 (E_RNA) where: Base-Base interactions energy: -237.737 where: short stacking energy: -88.595 Base-Backbone interact. energy: -1.087 local terms energy: -111.494841 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -26.110 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: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -320.124240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.124240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.124240 (E_RNA) where: Base-Base interactions energy: -212.691 where: short stacking energy: -85.645 Base-Backbone interact. energy: 0.358 local terms energy: -107.791099 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -254.499759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.499759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.499759 (E_RNA) where: Base-Base interactions energy: -165.334 where: short stacking energy: -76.478 Base-Backbone interact. energy: 0.331 local terms energy: -89.496676 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -253.368506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.368506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.368506 (E_RNA) where: Base-Base interactions energy: -150.628 where: short stacking energy: -70.834 Base-Backbone interact. energy: -0.217 local terms energy: -102.523293 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -209.644825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.644825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.644825 (E_RNA) where: Base-Base interactions energy: -113.147 where: short stacking energy: -64.676 Base-Backbone interact. energy: 1.232 local terms energy: -97.729559 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -187.517920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.517920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.517920 (E_RNA) where: Base-Base interactions energy: -109.879 where: short stacking energy: -66.103 Base-Backbone interact. energy: 0.381 local terms energy: -78.019732 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -114.827258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.827258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.827258 (E_RNA) where: Base-Base interactions energy: -43.692 where: short stacking energy: -32.006 Base-Backbone interact. energy: 1.485 local terms energy: -72.620107 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -111.383485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.383485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.383485 (E_RNA) where: Base-Base interactions energy: -56.208 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.285 local terms energy: -54.890786 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: 1.054 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: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -398.801679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.801679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.801679 (E_RNA) where: Base-Base interactions energy: -274.755 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.760 local terms energy: -123.286715 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -378.650358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.650358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.650358 (E_RNA) where: Base-Base interactions energy: -254.297 where: short stacking energy: -120.068 Base-Backbone interact. energy: -0.550 local terms energy: -123.803153 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -345.581886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.581886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.581886 (E_RNA) where: Base-Base interactions energy: -231.154 where: short stacking energy: -94.976 Base-Backbone interact. energy: -0.036 local terms energy: -114.392154 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -29.054 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: 16 Temperature: 1.050000 Total energy: -343.786499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.786499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.786499 (E_RNA) where: Base-Base interactions energy: -235.778 where: short stacking energy: -88.169 Base-Backbone interact. energy: -1.908 local terms energy: -106.100659 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -23.056 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: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -294.446571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.446571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.446571 (E_RNA) where: Base-Base interactions energy: -188.344 where: short stacking energy: -86.130 Base-Backbone interact. energy: 0.161 local terms energy: -106.263024 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -232.340070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.340070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.340070 (E_RNA) where: Base-Base interactions energy: -136.957 where: short stacking energy: -58.221 Base-Backbone interact. energy: 0.380 local terms energy: -95.762649 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -194.945694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.945694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.945694 (E_RNA) where: Base-Base interactions energy: -104.814 where: short stacking energy: -48.754 Base-Backbone interact. energy: -0.211 local terms energy: -89.921190 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -185.622858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.622858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.622858 (E_RNA) where: Base-Base interactions energy: -96.123 where: short stacking energy: -50.121 Base-Backbone interact. energy: -0.561 local terms energy: -88.938996 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -12.367 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: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -105.445533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.445533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.445533 (E_RNA) where: Base-Base interactions energy: -39.179 where: short stacking energy: -38.412 Base-Backbone interact. energy: -0.420 local terms energy: -65.846590 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -17.716 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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -112.705495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.705495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.705495 (E_RNA) where: Base-Base interactions energy: -37.761 where: short stacking energy: -37.761 Base-Backbone interact. energy: 0.046 local terms energy: -74.991261 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -395.164128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.164128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.164128 (E_RNA) where: Base-Base interactions energy: -265.005 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.415 local terms energy: -129.743579 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -37.087 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -383.760285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.760285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.760285 (E_RNA) where: Base-Base interactions energy: -257.310 where: short stacking energy: -114.717 Base-Backbone interact. energy: -0.009 local terms energy: -126.441514 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -36.646 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: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -332.891436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.891436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.891436 (E_RNA) where: Base-Base interactions energy: -223.249 where: short stacking energy: -97.281 Base-Backbone interact. energy: -0.494 local terms energy: -109.148440 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -319.456581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.456581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.456581 (E_RNA) where: Base-Base interactions energy: -213.128 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.270 local terms energy: -106.058669 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -308.163730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.163730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.163730 (E_RNA) where: Base-Base interactions energy: -195.177 where: short stacking energy: -94.914 Base-Backbone interact. energy: -0.327 local terms energy: -112.660154 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -24.905 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: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -187.261042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.261042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.261042 (E_RNA) where: Base-Base interactions energy: -95.953 where: short stacking energy: -56.687 Base-Backbone interact. energy: 0.073 local terms energy: -91.381117 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -206.013140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.013140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.013140 (E_RNA) where: Base-Base interactions energy: -123.089 where: short stacking energy: -56.204 Base-Backbone interact. energy: 0.929 local terms energy: -83.853119 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -14.874 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: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -176.625451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.625451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.625451 (E_RNA) where: Base-Base interactions energy: -94.801 where: short stacking energy: -49.028 Base-Backbone interact. energy: -0.647 local terms energy: -81.176545 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -113.637460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.637460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.637460 (E_RNA) where: Base-Base interactions energy: -41.860 where: short stacking energy: -39.761 Base-Backbone interact. energy: -0.943 local terms energy: -70.834191 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -103.819541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.819541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.819541 (E_RNA) where: Base-Base interactions energy: -47.073 where: short stacking energy: -43.366 Base-Backbone interact. energy: -0.354 local terms energy: -56.391702 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: 4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -391.088555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.088555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.088555 (E_RNA) where: Base-Base interactions energy: -260.229 where: short stacking energy: -112.953 Base-Backbone interact. energy: -0.162 local terms energy: -130.697125 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -382.962216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.962216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.962216 (E_RNA) where: Base-Base interactions energy: -265.760 where: short stacking energy: -111.588 Base-Backbone interact. energy: -0.304 local terms energy: -116.898778 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -358.509346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.509346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.509346 (E_RNA) where: Base-Base interactions energy: -242.718 where: short stacking energy: -99.554 Base-Backbone interact. energy: -0.049 local terms energy: -115.741733 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -31.518 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -299.956815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.956815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.956815 (E_RNA) where: Base-Base interactions energy: -198.706 where: short stacking energy: -97.353 Base-Backbone interact. energy: -0.088 local terms energy: -101.162146 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -361.450342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.450342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.450342 (E_RNA) where: Base-Base interactions energy: -245.161 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.098 local terms energy: -116.191705 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -27.506 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: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -136.770575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.770575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.770575 (E_RNA) where: Base-Base interactions energy: -50.087 where: short stacking energy: -50.087 Base-Backbone interact. energy: -0.102 local terms energy: -86.581082 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -183.456927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.456927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.456927 (E_RNA) where: Base-Base interactions energy: -104.447 where: short stacking energy: -50.985 Base-Backbone interact. energy: -0.490 local terms energy: -78.519919 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -164.986575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.986575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.986575 (E_RNA) where: Base-Base interactions energy: -89.414 where: short stacking energy: -41.369 Base-Backbone interact. energy: -0.463 local terms energy: -75.110057 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -4.602 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: 18 Temperature: 1.300000 Total energy: -115.072270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.072270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.072270 (E_RNA) where: Base-Base interactions energy: -48.959 where: short stacking energy: -37.606 Base-Backbone interact. energy: 0.454 local terms energy: -66.567918 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: 1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -110.067775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.067775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.067775 (E_RNA) where: Base-Base interactions energy: -52.629 where: short stacking energy: -32.952 Base-Backbone interact. energy: 1.546 local terms energy: -58.985206 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -7.883 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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -389.449550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.449550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.449550 (E_RNA) where: Base-Base interactions energy: -263.776 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.104 local terms energy: -125.568796 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -362.406538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.406538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.406538 (E_RNA) where: Base-Base interactions energy: -244.859 where: short stacking energy: -94.869 Base-Backbone interact. energy: -0.800 local terms energy: -116.747321 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -382.808358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.808358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.808358 (E_RNA) where: Base-Base interactions energy: -262.814 where: short stacking energy: -120.100 Base-Backbone interact. energy: -0.003 local terms energy: -119.991514 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -35.854 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: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -372.063917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.063917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.063917 (E_RNA) where: Base-Base interactions energy: -263.918 where: short stacking energy: -108.325 Base-Backbone interact. energy: -0.923 local terms energy: -107.223196 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -312.715344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.715344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.715344 (E_RNA) where: Base-Base interactions energy: -205.335 where: short stacking energy: -98.412 Base-Backbone interact. energy: -0.534 local terms energy: -106.846815 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -202.567309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.567309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.567309 (E_RNA) where: Base-Base interactions energy: -116.593 where: short stacking energy: -71.162 Base-Backbone interact. energy: 0.555 local terms energy: -86.529867 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -17.681 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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -145.492511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.492511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.492511 (E_RNA) where: Base-Base interactions energy: -64.792 where: short stacking energy: -55.141 Base-Backbone interact. energy: -0.266 local terms energy: -80.434463 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -14.676 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: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -174.538720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.538720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.538720 (E_RNA) where: Base-Base interactions energy: -94.559 where: short stacking energy: -52.772 Base-Backbone interact. energy: -0.152 local terms energy: -79.827865 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -118.545658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.545658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.545658 (E_RNA) where: Base-Base interactions energy: -42.562 where: short stacking energy: -38.408 Base-Backbone interact. energy: -0.236 local terms energy: -75.747751 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -5.095 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: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -120.701431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.701431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.701431 (E_RNA) where: Base-Base interactions energy: -54.078 where: short stacking energy: -37.422 Base-Backbone interact. energy: -0.330 local terms energy: -66.292821 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -8.620 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -382.427491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.427491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.427491 (E_RNA) where: Base-Base interactions energy: -253.409 where: short stacking energy: -111.123 Base-Backbone interact. energy: -0.218 local terms energy: -128.800259 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -359.285343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.285343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.285343 (E_RNA) where: Base-Base interactions energy: -239.527 where: short stacking energy: -99.654 Base-Backbone interact. energy: -0.015 local terms energy: -119.743121 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -374.758885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.758885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.758885 (E_RNA) where: Base-Base interactions energy: -257.532 where: short stacking energy: -120.076 Base-Backbone interact. energy: -0.396 local terms energy: -116.830933 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -371.271339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.271339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.271339 (E_RNA) where: Base-Base interactions energy: -262.468 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.332 local terms energy: -108.471999 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -32.732 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: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -311.545562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.545562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.545562 (E_RNA) where: Base-Base interactions energy: -199.508 where: short stacking energy: -86.039 Base-Backbone interact. energy: -1.120 local terms energy: -110.917553 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -226.549153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.549153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.549153 (E_RNA) where: Base-Base interactions energy: -136.287 where: short stacking energy: -71.461 Base-Backbone interact. energy: -0.914 local terms energy: -89.348116 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -11.053 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: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -134.107205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.107205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.107205 (E_RNA) where: Base-Base interactions energy: -56.995 where: short stacking energy: -47.859 Base-Backbone interact. energy: -0.019 local terms energy: -77.092804 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -0.793 tors. eta vs tors. theta energy: -6.027 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: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -132.853102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.853102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.853102 (E_RNA) where: Base-Base interactions energy: -51.599 where: short stacking energy: -43.194 Base-Backbone interact. energy: -0.162 local terms energy: -81.092115 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -119.937053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.937053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.937053 (E_RNA) where: Base-Base interactions energy: -43.762 where: short stacking energy: -28.906 Base-Backbone interact. energy: 0.544 local terms energy: -76.718785 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -5.708 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: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -107.610376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.610376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.610376 (E_RNA) where: Base-Base interactions energy: -40.503 where: short stacking energy: -30.489 Base-Backbone interact. energy: -0.205 local terms energy: -66.903088 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: 5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -385.612667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.612667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.612667 (E_RNA) where: Base-Base interactions energy: -262.569 where: short stacking energy: -114.726 Base-Backbone interact. energy: -0.103 local terms energy: -122.940875 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -383.710926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.710926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.710926 (E_RNA) where: Base-Base interactions energy: -259.648 where: short stacking energy: -120.652 Base-Backbone interact. energy: -0.012 local terms energy: -124.050641 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -37.409 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: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -354.686709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.686709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.686709 (E_RNA) where: Base-Base interactions energy: -239.822 where: short stacking energy: -105.695 Base-Backbone interact. energy: -0.440 local terms energy: -114.424465 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -362.916385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.916385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.916385 (E_RNA) where: Base-Base interactions energy: -242.385 where: short stacking energy: -113.262 Base-Backbone interact. energy: -0.001 local terms energy: -120.530227 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -305.742320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.742320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.742320 (E_RNA) where: Base-Base interactions energy: -201.131 where: short stacking energy: -81.075 Base-Backbone interact. energy: -1.136 local terms energy: -103.475220 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -217.465455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.465455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.465455 (E_RNA) where: Base-Base interactions energy: -125.362 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.064 local terms energy: -92.040070 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -124.399764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.399764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.399764 (E_RNA) where: Base-Base interactions energy: -48.780 where: short stacking energy: -37.584 Base-Backbone interact. energy: -0.152 local terms energy: -75.467626 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -5.738 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: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -127.596455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.596455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.596455 (E_RNA) where: Base-Base interactions energy: -56.275 where: short stacking energy: -48.791 Base-Backbone interact. energy: -0.101 local terms energy: -71.220596 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -113.763875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.763875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.763875 (E_RNA) where: Base-Base interactions energy: -32.232 where: short stacking energy: -32.232 Base-Backbone interact. energy: -0.330 local terms energy: -81.200921 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -111.030825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.030825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.030825 (E_RNA) where: Base-Base interactions energy: -38.090 where: short stacking energy: -23.156 Base-Backbone interact. energy: -0.834 local terms energy: -72.106179 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: 1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -386.517710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.517710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.517710 (E_RNA) where: Base-Base interactions energy: -256.320 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.063 local terms energy: -130.134762 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -387.580789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.580789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.580789 (E_RNA) where: Base-Base interactions energy: -265.659 where: short stacking energy: -122.920 Base-Backbone interact. energy: -0.331 local terms energy: -121.591531 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -380.565332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.565332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.565332 (E_RNA) where: Base-Base interactions energy: -262.050 where: short stacking energy: -114.446 Base-Backbone interact. energy: -0.001 local terms energy: -118.514028 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -32.982 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: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -347.739584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.739584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.739584 (E_RNA) where: Base-Base interactions energy: -239.610 where: short stacking energy: -98.369 Base-Backbone interact. energy: 1.053 local terms energy: -109.182261 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -286.851384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.851384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.851384 (E_RNA) where: Base-Base interactions energy: -184.590 where: short stacking energy: -84.053 Base-Backbone interact. energy: -0.380 local terms energy: -101.881728 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -196.004786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.004786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.004786 (E_RNA) where: Base-Base interactions energy: -110.950 where: short stacking energy: -56.037 Base-Backbone interact. energy: 0.275 local terms energy: -85.329541 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -126.270904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.270904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.270904 (E_RNA) where: Base-Base interactions energy: -46.751 where: short stacking energy: -41.620 Base-Backbone interact. energy: -0.280 local terms energy: -79.240090 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -14.544 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: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -136.608669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.608669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.608669 (E_RNA) where: Base-Base interactions energy: -53.808 where: short stacking energy: -46.112 Base-Backbone interact. energy: -0.425 local terms energy: -82.375489 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -12.643 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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -125.452363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.452363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.452363 (E_RNA) where: Base-Base interactions energy: -54.035 where: short stacking energy: -41.758 Base-Backbone interact. energy: -0.210 local terms energy: -71.207348 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -13.420 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: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -125.478524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.478524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.478524 (E_RNA) where: Base-Base interactions energy: -59.254 where: short stacking energy: -16.293 Base-Backbone interact. energy: -0.438 local terms energy: -65.786703 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: 3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -392.635979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.635979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.635979 (E_RNA) where: Base-Base interactions energy: -271.025 where: short stacking energy: -120.938 Base-Backbone interact. energy: -0.002 local terms energy: -121.609227 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -399.176036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.176036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.176036 (E_RNA) where: Base-Base interactions energy: -266.563 where: short stacking energy: -124.414 Base-Backbone interact. energy: -0.013 local terms energy: -132.599904 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -382.613447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.613447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.613447 (E_RNA) where: Base-Base interactions energy: -262.248 where: short stacking energy: -122.845 Base-Backbone interact. energy: -1.025 local terms energy: -119.341180 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -334.920814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.920814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.920814 (E_RNA) where: Base-Base interactions energy: -220.191 where: short stacking energy: -97.705 Base-Backbone interact. energy: -0.116 local terms energy: -114.613463 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -298.744658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.744658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.744658 (E_RNA) where: Base-Base interactions energy: -183.982 where: short stacking energy: -80.891 Base-Backbone interact. energy: -0.096 local terms energy: -114.666286 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -213.906596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.906596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.906596 (E_RNA) where: Base-Base interactions energy: -118.362 where: short stacking energy: -70.210 Base-Backbone interact. energy: -0.147 local terms energy: -95.397241 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -133.428493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.428493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.428493 (E_RNA) where: Base-Base interactions energy: -54.423 where: short stacking energy: -46.097 Base-Backbone interact. energy: -0.305 local terms energy: -78.700641 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -120.224790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.224790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.224790 (E_RNA) where: Base-Base interactions energy: -48.671 where: short stacking energy: -37.738 Base-Backbone interact. energy: 2.973 local terms energy: -74.526263 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -6.650 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -109.045157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.045157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.045157 (E_RNA) where: Base-Base interactions energy: -42.728 where: short stacking energy: -32.659 Base-Backbone interact. energy: -0.062 local terms energy: -66.255683 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -3.921 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: 23 Temperature: 1.350000 Total energy: -122.605056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.605056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.605056 (E_RNA) where: Base-Base interactions energy: -62.289 where: short stacking energy: -18.623 Base-Backbone interact. energy: -1.386 local terms energy: -58.930529 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: 5.846 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: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -398.838091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.838091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.838091 (E_RNA) where: Base-Base interactions energy: -269.201 where: short stacking energy: -118.564 Base-Backbone interact. energy: -0.102 local terms energy: -129.534548 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -379.466263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.466263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.466263 (E_RNA) where: Base-Base interactions energy: -255.489 where: short stacking energy: -115.530 Base-Backbone interact. energy: -0.139 local terms energy: -123.838906 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -372.476353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.476353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.476353 (E_RNA) where: Base-Base interactions energy: -254.246 where: short stacking energy: -112.927 Base-Backbone interact. energy: 0.164 local terms energy: -118.394456 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -343.877711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.877711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.877711 (E_RNA) where: Base-Base interactions energy: -230.360 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.257 local terms energy: -113.261291 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -304.255553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.255553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.255553 (E_RNA) where: Base-Base interactions energy: -195.570 where: short stacking energy: -85.199 Base-Backbone interact. energy: 1.167 local terms energy: -109.852476 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -205.352119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.352119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.352119 (E_RNA) where: Base-Base interactions energy: -119.597 where: short stacking energy: -52.665 Base-Backbone interact. energy: -0.713 local terms energy: -85.041989 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -129.867883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.867883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.867883 (E_RNA) where: Base-Base interactions energy: -66.315 where: short stacking energy: -60.644 Base-Backbone interact. energy: 5.456 local terms energy: -69.008993 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -12.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -134.543870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.543870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.543870 (E_RNA) where: Base-Base interactions energy: -52.358 where: short stacking energy: -46.177 Base-Backbone interact. energy: -0.110 local terms energy: -82.076439 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -117.894998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.894998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.894998 (E_RNA) where: Base-Base interactions energy: -47.366 where: short stacking energy: -41.813 Base-Backbone interact. energy: -0.369 local terms energy: -70.160098 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -104.481370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.481370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.481370 (E_RNA) where: Base-Base interactions energy: -37.303 where: short stacking energy: -23.130 Base-Backbone interact. energy: 0.987 local terms energy: -68.164759 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: 3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -398.947872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.947872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.947872 (E_RNA) where: Base-Base interactions energy: -269.377 where: short stacking energy: -124.534 Base-Backbone interact. energy: -0.736 local terms energy: -128.833958 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -37.797 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: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -387.815063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.815063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.815063 (E_RNA) where: Base-Base interactions energy: -254.258 where: short stacking energy: -109.955 Base-Backbone interact. energy: -2.784 local terms energy: -130.773612 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -381.090229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.090229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.090229 (E_RNA) where: Base-Base interactions energy: -258.499 where: short stacking energy: -113.774 Base-Backbone interact. energy: -0.017 local terms energy: -122.574183 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -36.561 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: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -336.361719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.361719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.361719 (E_RNA) where: Base-Base interactions energy: -226.732 where: short stacking energy: -104.095 Base-Backbone interact. energy: -0.632 local terms energy: -108.997137 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -32.430 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: 25 Temperature: 1.100000 Total energy: -339.431046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.431046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.431046 (E_RNA) where: Base-Base interactions energy: -227.687 where: short stacking energy: -91.520 Base-Backbone interact. energy: -0.338 local terms energy: -111.406318 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -211.505139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.505139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.505139 (E_RNA) where: Base-Base interactions energy: -129.013 where: short stacking energy: -53.701 Base-Backbone interact. energy: -0.220 local terms energy: -82.271434 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -9.119 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: 25 Temperature: 1.200000 Total energy: -128.618038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.618038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.618038 (E_RNA) where: Base-Base interactions energy: -55.040 where: short stacking energy: -39.461 Base-Backbone interact. energy: -0.500 local terms energy: -73.078548 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -3.565 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: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -124.636465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.636465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.636465 (E_RNA) where: Base-Base interactions energy: -40.505 where: short stacking energy: -37.810 Base-Backbone interact. energy: -0.748 local terms energy: -83.383694 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -184.828457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.828457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.828457 (E_RNA) where: Base-Base interactions energy: -104.432 where: short stacking energy: -61.234 Base-Backbone interact. energy: -0.151 local terms energy: -80.244931 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -104.970348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.970348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.970348 (E_RNA) where: Base-Base interactions energy: -34.647 where: short stacking energy: -22.965 Base-Backbone interact. energy: -0.283 local terms energy: -70.040618 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -392.336088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.336088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.336088 (E_RNA) where: Base-Base interactions energy: -270.671 where: short stacking energy: -118.894 Base-Backbone interact. energy: -0.002 local terms energy: -121.662758 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -384.948493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.948493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.948493 (E_RNA) where: Base-Base interactions energy: -264.562 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.028 local terms energy: -120.358185 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -36.225 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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -377.915595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.915595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.915595 (E_RNA) where: Base-Base interactions energy: -258.604 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.003 local terms energy: -119.308927 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -315.306833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.306833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.306833 (E_RNA) where: Base-Base interactions energy: -203.365 where: short stacking energy: -88.309 Base-Backbone interact. energy: -0.180 local terms energy: -111.761616 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -325.169384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.169384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.169384 (E_RNA) where: Base-Base interactions energy: -221.766 where: short stacking energy: -100.984 Base-Backbone interact. energy: -0.126 local terms energy: -103.277675 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -241.629988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.629988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.629988 (E_RNA) where: Base-Base interactions energy: -140.930 where: short stacking energy: -75.387 Base-Backbone interact. energy: -0.176 local terms energy: -100.523339 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -18.894 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: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -157.876920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.876920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.876920 (E_RNA) where: Base-Base interactions energy: -79.197 where: short stacking energy: -42.974 Base-Backbone interact. energy: -2.275 local terms energy: -76.404609 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -3.724 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: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -133.672342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.672342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.672342 (E_RNA) where: Base-Base interactions energy: -49.694 where: short stacking energy: -48.669 Base-Backbone interact. energy: -0.308 local terms energy: -83.669941 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -13.077 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: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -168.685083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.685083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.685083 (E_RNA) where: Base-Base interactions energy: -83.592 where: short stacking energy: -45.027 Base-Backbone interact. energy: -0.287 local terms energy: -84.806319 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -13.001 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: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -117.559733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.559733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.559733 (E_RNA) where: Base-Base interactions energy: -46.311 where: short stacking energy: -35.888 Base-Backbone interact. energy: -1.160 local terms energy: -70.088573 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -391.675466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.675466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.675466 (E_RNA) where: Base-Base interactions energy: -263.415 where: short stacking energy: -123.180 Base-Backbone interact. energy: -1.733 local terms energy: -126.527837 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -396.080525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.080525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.080525 (E_RNA) where: Base-Base interactions energy: -271.248 where: short stacking energy: -124.435 Base-Backbone interact. energy: -0.948 local terms energy: -123.884658 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -38.036 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -381.775081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.775081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.775081 (E_RNA) where: Base-Base interactions energy: -251.586 where: short stacking energy: -119.088 Base-Backbone interact. energy: -0.003 local terms energy: -130.186643 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -339.403085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.403085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.403085 (E_RNA) where: Base-Base interactions energy: -229.858 where: short stacking energy: -98.874 Base-Backbone interact. energy: -0.309 local terms energy: -109.236309 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -312.872198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.872198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.872198 (E_RNA) where: Base-Base interactions energy: -204.870 where: short stacking energy: -95.907 Base-Backbone interact. energy: 0.137 local terms energy: -108.139342 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -215.741989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.741989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.741989 (E_RNA) where: Base-Base interactions energy: -136.785 where: short stacking energy: -54.083 Base-Backbone interact. energy: -0.585 local terms energy: -78.372187 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -13.778 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: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -180.226624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.226624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.226624 (E_RNA) where: Base-Base interactions energy: -95.767 where: short stacking energy: -64.157 Base-Backbone interact. energy: -0.331 local terms energy: -84.129141 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -128.123756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.123756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.123756 (E_RNA) where: Base-Base interactions energy: -55.718 where: short stacking energy: -41.257 Base-Backbone interact. energy: -0.107 local terms energy: -72.298447 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -124.707191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.707191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.707191 (E_RNA) where: Base-Base interactions energy: -55.278 where: short stacking energy: -49.776 Base-Backbone interact. energy: 3.155 local terms energy: -72.584101 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -105.331171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.331171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.331171 (E_RNA) where: Base-Base interactions energy: -37.261 where: short stacking energy: -35.514 Base-Backbone interact. energy: -0.291 local terms energy: -67.779470 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -386.497504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.497504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.497504 (E_RNA) where: Base-Base interactions energy: -265.910 where: short stacking energy: -122.274 Base-Backbone interact. energy: -0.219 local terms energy: -120.368859 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -387.888913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.888913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.888913 (E_RNA) where: Base-Base interactions energy: -265.173 where: short stacking energy: -115.354 Base-Backbone interact. energy: -0.281 local terms energy: -122.434812 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -374.927762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.927762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.927762 (E_RNA) where: Base-Base interactions energy: -255.536 where: short stacking energy: -112.878 Base-Backbone interact. energy: -0.540 local terms energy: -118.851110 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -345.803306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.803306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.803306 (E_RNA) where: Base-Base interactions energy: -224.531 where: short stacking energy: -99.216 Base-Backbone interact. energy: -0.561 local terms energy: -120.711813 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -331.582927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.582927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.582927 (E_RNA) where: Base-Base interactions energy: -226.060 where: short stacking energy: -100.498 Base-Backbone interact. energy: -0.272 local terms energy: -105.251059 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -207.857475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.857475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.857475 (E_RNA) where: Base-Base interactions energy: -124.221 where: short stacking energy: -59.950 Base-Backbone interact. energy: -0.173 local terms energy: -83.463376 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -193.509124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.509124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.509124 (E_RNA) where: Base-Base interactions energy: -108.135 where: short stacking energy: -57.982 Base-Backbone interact. energy: 1.188 local terms energy: -86.561443 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -123.695223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.695223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.695223 (E_RNA) where: Base-Base interactions energy: -51.817 where: short stacking energy: -49.402 Base-Backbone interact. energy: -0.285 local terms energy: -71.593210 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -8.178 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: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -117.352793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.352793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.352793 (E_RNA) where: Base-Base interactions energy: -48.194 where: short stacking energy: -39.322 Base-Backbone interact. energy: -1.275 local terms energy: -67.883647 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: 1.982 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -113.876564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.876564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.876564 (E_RNA) where: Base-Base interactions energy: -48.819 where: short stacking energy: -39.027 Base-Backbone interact. energy: -0.274 local terms energy: -64.782863 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -396.495276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.495276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.495276 (E_RNA) where: Base-Base interactions energy: -268.043 where: short stacking energy: -126.673 Base-Backbone interact. energy: -0.019 local terms energy: -128.432935 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -391.019372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.019372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.019372 (E_RNA) where: Base-Base interactions energy: -255.652 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.643 local terms energy: -134.723593 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -37.584 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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -379.017667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.017667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.017667 (E_RNA) where: Base-Base interactions energy: -257.551 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.004 local terms energy: -121.462372 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -37.015 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: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -358.230052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.230052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.230052 (E_RNA) where: Base-Base interactions energy: -240.467 where: short stacking energy: -96.646 Base-Backbone interact. energy: -0.295 local terms energy: -117.468608 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -29.573 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: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -324.643464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.643464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.643464 (E_RNA) where: Base-Base interactions energy: -222.873 where: short stacking energy: -101.482 Base-Backbone interact. energy: -0.056 local terms energy: -101.713887 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -32.961 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: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -214.908402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.908402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.908402 (E_RNA) where: Base-Base interactions energy: -130.420 where: short stacking energy: -73.199 Base-Backbone interact. energy: 0.337 local terms energy: -84.825344 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -195.886118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.886118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.886118 (E_RNA) where: Base-Base interactions energy: -107.163 where: short stacking energy: -60.209 Base-Backbone interact. energy: -0.796 local terms energy: -87.926938 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -119.546850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.546850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.546850 (E_RNA) where: Base-Base interactions energy: -54.163 where: short stacking energy: -42.471 Base-Backbone interact. energy: 0.539 local terms energy: -65.922908 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -11.765 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -112.396067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.396067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.396067 (E_RNA) where: Base-Base interactions energy: -38.553 where: short stacking energy: -38.553 Base-Backbone interact. energy: -0.516 local terms energy: -73.327023 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -8.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -104.589091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.589091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.589091 (E_RNA) where: Base-Base interactions energy: -42.362 where: short stacking energy: -41.283 Base-Backbone interact. energy: -0.245 local terms energy: -61.981739 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -395.367010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.367010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.367010 (E_RNA) where: Base-Base interactions energy: -262.895 where: short stacking energy: -118.387 Base-Backbone interact. energy: -0.001 local terms energy: -132.471869 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -39.513 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: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -383.368873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.368873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.368873 (E_RNA) where: Base-Base interactions energy: -256.324 where: short stacking energy: -114.523 Base-Backbone interact. energy: -1.808 local terms energy: -125.236510 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -388.036501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.036501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.036501 (E_RNA) where: Base-Base interactions energy: -262.578 where: short stacking energy: -112.370 Base-Backbone interact. energy: -0.001 local terms energy: -125.457715 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -345.932228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.932228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.932228 (E_RNA) where: Base-Base interactions energy: -236.826 where: short stacking energy: -88.913 Base-Backbone interact. energy: -0.101 local terms energy: -109.005874 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -331.976466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.976466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.976466 (E_RNA) where: Base-Base interactions energy: -223.497 where: short stacking energy: -106.032 Base-Backbone interact. energy: -0.006 local terms energy: -108.474159 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -10.245 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -223.928872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.928872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.928872 (E_RNA) where: Base-Base interactions energy: -133.868 where: short stacking energy: -72.422 Base-Backbone interact. energy: -0.056 local terms energy: -90.004671 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -227.902721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.902721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.902721 (E_RNA) where: Base-Base interactions energy: -141.697 where: short stacking energy: -63.155 Base-Backbone interact. energy: -3.127 local terms energy: -83.078470 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -13.369 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -122.693223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.693223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.693223 (E_RNA) where: Base-Base interactions energy: -46.034 where: short stacking energy: -31.180 Base-Backbone interact. energy: -0.345 local terms energy: -76.313627 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -4.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -115.052087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.052087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.052087 (E_RNA) where: Base-Base interactions energy: -41.471 where: short stacking energy: -27.686 Base-Backbone interact. energy: 0.593 local terms energy: -74.174161 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: 1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -104.813425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.813425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.813425 (E_RNA) where: Base-Base interactions energy: -38.497 where: short stacking energy: -36.467 Base-Backbone interact. energy: -0.556 local terms energy: -65.760444 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: 0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -391.620713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.620713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.620713 (E_RNA) where: Base-Base interactions energy: -257.953 where: short stacking energy: -123.271 Base-Backbone interact. energy: -0.650 local terms energy: -133.018558 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -36.948 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: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -385.925586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.925586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.925586 (E_RNA) where: Base-Base interactions energy: -262.608 where: short stacking energy: -114.831 Base-Backbone interact. energy: -0.187 local terms energy: -123.130615 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -378.727374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.727374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.727374 (E_RNA) where: Base-Base interactions energy: -249.433 where: short stacking energy: -111.480 Base-Backbone interact. energy: -0.118 local terms energy: -129.177086 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -340.424880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.424880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.424880 (E_RNA) where: Base-Base interactions energy: -219.664 where: short stacking energy: -104.874 Base-Backbone interact. energy: -0.013 local terms energy: -120.747886 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -32.315 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: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -330.765952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.765952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.765952 (E_RNA) where: Base-Base interactions energy: -224.728 where: short stacking energy: -84.395 Base-Backbone interact. energy: -0.664 local terms energy: -105.373241 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -24.379 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -235.612755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.612755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.612755 (E_RNA) where: Base-Base interactions energy: -151.638 where: short stacking energy: -58.757 Base-Backbone interact. energy: 1.785 local terms energy: -85.759685 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -215.342200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.342200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.342200 (E_RNA) where: Base-Base interactions energy: -120.444 where: short stacking energy: -61.856 Base-Backbone interact. energy: -0.348 local terms energy: -94.550111 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -123.778021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.778021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.778021 (E_RNA) where: Base-Base interactions energy: -53.148 where: short stacking energy: -31.088 Base-Backbone interact. energy: -0.236 local terms energy: -70.393465 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: 1.945 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: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -113.243987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.243987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.243987 (E_RNA) where: Base-Base interactions energy: -36.002 where: short stacking energy: -28.143 Base-Backbone interact. energy: -0.275 local terms energy: -76.967005 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -118.119854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.119854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.119854 (E_RNA) where: Base-Base interactions energy: -38.880 where: short stacking energy: -31.965 Base-Backbone interact. energy: -0.608 local terms energy: -78.631666 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -397.195287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.195287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.195287 (E_RNA) where: Base-Base interactions energy: -264.844 where: short stacking energy: -124.260 Base-Backbone interact. energy: -0.485 local terms energy: -131.865687 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -386.346536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.346536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.346536 (E_RNA) where: Base-Base interactions energy: -263.474 where: short stacking energy: -116.487 Base-Backbone interact. energy: -0.372 local terms energy: -122.500173 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -375.977565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.977565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.977565 (E_RNA) where: Base-Base interactions energy: -250.622 where: short stacking energy: -111.551 Base-Backbone interact. energy: -0.024 local terms energy: -125.331548 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -323.394438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.394438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.394438 (E_RNA) where: Base-Base interactions energy: -222.838 where: short stacking energy: -86.288 Base-Backbone interact. energy: -0.901 local terms energy: -99.655012 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -316.868888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.868888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.868888 (E_RNA) where: Base-Base interactions energy: -218.059 where: short stacking energy: -95.894 Base-Backbone interact. energy: -0.121 local terms energy: -98.688783 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -28.665 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: 32 Temperature: 1.150000 Total energy: -228.630669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.630669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.630669 (E_RNA) where: Base-Base interactions energy: -145.904 where: short stacking energy: -65.873 Base-Backbone interact. energy: -0.685 local terms energy: -82.041212 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -15.478 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: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -213.681364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.681364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.681364 (E_RNA) where: Base-Base interactions energy: -133.909 where: short stacking energy: -60.469 Base-Backbone interact. energy: -0.623 local terms energy: -79.149615 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -140.786114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.786114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.786114 (E_RNA) where: Base-Base interactions energy: -60.168 where: short stacking energy: -48.983 Base-Backbone interact. energy: -0.457 local terms energy: -80.161232 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -104.530580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.530580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.530580 (E_RNA) where: Base-Base interactions energy: -28.467 where: short stacking energy: -17.161 Base-Backbone interact. energy: -0.729 local terms energy: -75.334042 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -112.844837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.844837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.844837 (E_RNA) where: Base-Base interactions energy: -40.920 where: short stacking energy: -25.994 Base-Backbone interact. energy: -0.222 local terms energy: -71.702882 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -396.843639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.843639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.843639 (E_RNA) where: Base-Base interactions energy: -270.211 where: short stacking energy: -123.109 Base-Backbone interact. energy: -1.950 local terms energy: -124.682823 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -39.642 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: 33 Temperature: 0.950000 Total energy: -395.181539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.181539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.181539 (E_RNA) where: Base-Base interactions energy: -269.867 where: short stacking energy: -125.303 Base-Backbone interact. energy: -0.005 local terms energy: -125.309867 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -374.414931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.414931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.414931 (E_RNA) where: Base-Base interactions energy: -254.275 where: short stacking energy: -120.261 Base-Backbone interact. energy: -0.001 local terms energy: -120.139108 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -33.560 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: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -358.171646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.171646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.171646 (E_RNA) where: Base-Base interactions energy: -248.590 where: short stacking energy: -98.427 Base-Backbone interact. energy: -0.711 local terms energy: -108.870649 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -295.560056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.560056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.560056 (E_RNA) where: Base-Base interactions energy: -196.453 where: short stacking energy: -91.116 Base-Backbone interact. energy: -0.188 local terms energy: -98.919395 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -24.397 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -301.033591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.033591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.033591 (E_RNA) where: Base-Base interactions energy: -203.098 where: short stacking energy: -91.333 Base-Backbone interact. energy: 0.162 local terms energy: -98.097480 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -170.733594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.733594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.733594 (E_RNA) where: Base-Base interactions energy: -89.636 where: short stacking energy: -50.585 Base-Backbone interact. energy: -0.227 local terms energy: -80.870519 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -110.410113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.410113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.410113 (E_RNA) where: Base-Base interactions energy: -45.207 where: short stacking energy: -35.979 Base-Backbone interact. energy: -0.332 local terms energy: -64.870901 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -2.590 tors. eta vs tors. theta energy: -9.289 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: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -106.851554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.851554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.851554 (E_RNA) where: Base-Base interactions energy: -42.650 where: short stacking energy: -36.282 Base-Backbone interact. energy: -0.101 local terms energy: -64.099964 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -6.694 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -106.545973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.545973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.545973 (E_RNA) where: Base-Base interactions energy: -33.669 where: short stacking energy: -27.111 Base-Backbone interact. energy: -0.388 local terms energy: -72.488401 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: 0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -396.407241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.407241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.407241 (E_RNA) where: Base-Base interactions energy: -271.962 where: short stacking energy: -111.737 Base-Backbone interact. energy: -0.001 local terms energy: -124.444470 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -37.045 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -390.751057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.751057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.751057 (E_RNA) where: Base-Base interactions energy: -267.625 where: short stacking energy: -121.266 Base-Backbone interact. energy: -0.001 local terms energy: -123.125028 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -38.064 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: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -377.237593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.237593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.237593 (E_RNA) where: Base-Base interactions energy: -254.193 where: short stacking energy: -115.417 Base-Backbone interact. energy: 0.312 local terms energy: -123.356366 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -34.701 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -342.700429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.700429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.700429 (E_RNA) where: Base-Base interactions energy: -238.407 where: short stacking energy: -95.156 Base-Backbone interact. energy: -0.699 local terms energy: -103.594044 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -314.802274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.802274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.802274 (E_RNA) where: Base-Base interactions energy: -208.379 where: short stacking energy: -80.611 Base-Backbone interact. energy: -0.499 local terms energy: -105.923835 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -23.634 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: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -310.476187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.476187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.476187 (E_RNA) where: Base-Base interactions energy: -200.994 where: short stacking energy: -97.718 Base-Backbone interact. energy: -0.699 local terms energy: -108.783363 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -139.170099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.170099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.170099 (E_RNA) where: Base-Base interactions energy: -47.477 where: short stacking energy: -46.913 Base-Backbone interact. energy: -0.223 local terms energy: -91.469979 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -176.661065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.661065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.661065 (E_RNA) where: Base-Base interactions energy: -98.274 where: short stacking energy: -54.668 Base-Backbone interact. energy: 0.582 local terms energy: -78.968809 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -9.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -106.652303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.652303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.652303 (E_RNA) where: Base-Base interactions energy: -41.904 where: short stacking energy: -31.434 Base-Backbone interact. energy: -0.150 local terms energy: -64.598615 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -4.508 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: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -98.497688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.497688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.497688 (E_RNA) where: Base-Base interactions energy: -32.691 where: short stacking energy: -30.635 Base-Backbone interact. energy: 0.536 local terms energy: -66.342191 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -395.390824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.390824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.390824 (E_RNA) where: Base-Base interactions energy: -266.202 where: short stacking energy: -120.274 Base-Backbone interact. energy: -0.001 local terms energy: -129.187713 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -382.389426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.389426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.389426 (E_RNA) where: Base-Base interactions energy: -252.960 where: short stacking energy: -108.883 Base-Backbone interact. energy: -0.138 local terms energy: -129.291392 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -374.026101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.026101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.026101 (E_RNA) where: Base-Base interactions energy: -256.927 where: short stacking energy: -111.973 Base-Backbone interact. energy: -0.008 local terms energy: -117.090635 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -330.950879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.950879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.950879 (E_RNA) where: Base-Base interactions energy: -228.867 where: short stacking energy: -87.132 Base-Backbone interact. energy: 0.236 local terms energy: -102.320730 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -320.557113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.557113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.557113 (E_RNA) where: Base-Base interactions energy: -216.786 where: short stacking energy: -90.692 Base-Backbone interact. energy: -0.137 local terms energy: -103.634408 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -298.651785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.651785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.651785 (E_RNA) where: Base-Base interactions energy: -196.466 where: short stacking energy: -87.130 Base-Backbone interact. energy: 1.965 local terms energy: -104.151135 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -133.290478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.290478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.290478 (E_RNA) where: Base-Base interactions energy: -44.245 where: short stacking energy: -43.442 Base-Backbone interact. energy: -1.319 local terms energy: -87.726253 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -127.534447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.534447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.534447 (E_RNA) where: Base-Base interactions energy: -46.982 where: short stacking energy: -46.982 Base-Backbone interact. energy: -0.027 local terms energy: -80.526249 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -14.405 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: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -174.671455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.671455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.671455 (E_RNA) where: Base-Base interactions energy: -87.534 where: short stacking energy: -53.823 Base-Backbone interact. energy: 1.779 local terms energy: -88.916824 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -16.117 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: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -102.970051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.970051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.970051 (E_RNA) where: Base-Base interactions energy: -27.158 where: short stacking energy: -21.907 Base-Backbone interact. energy: -0.380 local terms energy: -75.432044 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: 1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -387.641567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.641567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.641567 (E_RNA) where: Base-Base interactions energy: -261.910 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.001 local terms energy: -125.730668 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -382.783764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.783764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.783764 (E_RNA) where: Base-Base interactions energy: -261.328 where: short stacking energy: -117.172 Base-Backbone interact. energy: -0.031 local terms energy: -121.424367 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -32.166 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -385.161365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.161365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.161365 (E_RNA) where: Base-Base interactions energy: -254.479 where: short stacking energy: -113.339 Base-Backbone interact. energy: 0.334 local terms energy: -131.016065 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -332.635578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.635578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.635578 (E_RNA) where: Base-Base interactions energy: -224.738 where: short stacking energy: -98.438 Base-Backbone interact. energy: -0.094 local terms energy: -107.803744 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -26.540 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: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -318.771568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.771568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.771568 (E_RNA) where: Base-Base interactions energy: -225.370 where: short stacking energy: -89.866 Base-Backbone interact. energy: -0.225 local terms energy: -93.176749 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -294.734482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.734482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.734482 (E_RNA) where: Base-Base interactions energy: -197.797 where: short stacking energy: -82.051 Base-Backbone interact. energy: -0.091 local terms energy: -96.846187 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -11.879 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: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -135.603419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.603419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.603419 (E_RNA) where: Base-Base interactions energy: -43.756 where: short stacking energy: -42.791 Base-Backbone interact. energy: -0.240 local terms energy: -91.607510 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -9.247 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: 36 Temperature: 1.250000 Total energy: -118.551624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.551624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.551624 (E_RNA) where: Base-Base interactions energy: -38.827 where: short stacking energy: -38.551 Base-Backbone interact. energy: -0.299 local terms energy: -79.425653 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -177.880933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.880933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.880933 (E_RNA) where: Base-Base interactions energy: -103.311 where: short stacking energy: -50.639 Base-Backbone interact. energy: -0.311 local terms energy: -74.259373 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -3.751 tors. eta vs tors. theta energy: -11.305 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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -116.062384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.062384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.062384 (E_RNA) where: Base-Base interactions energy: -40.265 where: short stacking energy: -38.772 Base-Backbone interact. energy: 0.614 local terms energy: -76.410943 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -393.538579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.538579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.538579 (E_RNA) where: Base-Base interactions energy: -267.331 where: short stacking energy: -118.850 Base-Backbone interact. energy: -0.201 local terms energy: -126.007004 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -398.746465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.746465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.746465 (E_RNA) where: Base-Base interactions energy: -271.293 where: short stacking energy: -119.807 Base-Backbone interact. energy: -0.001 local terms energy: -127.452457 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -375.293718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.293718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.293718 (E_RNA) where: Base-Base interactions energy: -260.027 where: short stacking energy: -123.254 Base-Backbone interact. energy: -0.026 local terms energy: -115.239958 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -36.827 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: -344.942824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.942824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.942824 (E_RNA) where: Base-Base interactions energy: -235.585 where: short stacking energy: -94.865 Base-Backbone interact. energy: -0.037 local terms energy: -109.321349 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -329.556670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.556670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.556670 (E_RNA) where: Base-Base interactions energy: -226.029 where: short stacking energy: -91.426 Base-Backbone interact. energy: -0.140 local terms energy: -103.388410 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -286.191938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.191938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.191938 (E_RNA) where: Base-Base interactions energy: -192.727 where: short stacking energy: -73.683 Base-Backbone interact. energy: -0.291 local terms energy: -93.173776 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -124.944547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.944547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.944547 (E_RNA) where: Base-Base interactions energy: -51.719 where: short stacking energy: -35.095 Base-Backbone interact. energy: -0.217 local terms energy: -73.009156 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: 1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -120.962523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.962523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.962523 (E_RNA) where: Base-Base interactions energy: -42.099 where: short stacking energy: -32.609 Base-Backbone interact. energy: -1.013 local terms energy: -77.851155 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -114.841373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.841373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.841373 (E_RNA) where: Base-Base interactions energy: -38.764 where: short stacking energy: -34.306 Base-Backbone interact. energy: -0.435 local terms energy: -75.642655 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -112.627432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.627432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.627432 (E_RNA) where: Base-Base interactions energy: -38.454 where: short stacking energy: -26.695 Base-Backbone interact. energy: 1.312 local terms energy: -75.485309 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: 0.195 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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -386.110343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.110343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.110343 (E_RNA) where: Base-Base interactions energy: -257.634 where: short stacking energy: -109.663 Base-Backbone interact. energy: -0.333 local terms energy: -128.142865 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -34.176 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -382.883806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.883806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.883806 (E_RNA) where: Base-Base interactions energy: -260.562 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.103 local terms energy: -122.218661 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -32.057 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: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -355.950560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.950560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.950560 (E_RNA) where: Base-Base interactions energy: -242.783 where: short stacking energy: -96.870 Base-Backbone interact. energy: -0.264 local terms energy: -112.903324 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -374.968023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.968023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.968023 (E_RNA) where: Base-Base interactions energy: -257.404 where: short stacking energy: -106.328 Base-Backbone interact. energy: -0.173 local terms energy: -117.391035 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -35.429 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: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -294.277268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.277268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.277268 (E_RNA) where: Base-Base interactions energy: -190.895 where: short stacking energy: -92.354 Base-Backbone interact. energy: -0.453 local terms energy: -102.929305 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -26.156 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: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -319.684032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.684032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.684032 (E_RNA) where: Base-Base interactions energy: -226.122 where: short stacking energy: -90.945 Base-Backbone interact. energy: -0.175 local terms energy: -93.386736 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -23.018 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: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -124.635256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.635256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.635256 (E_RNA) where: Base-Base interactions energy: -47.609 where: short stacking energy: -47.440 Base-Backbone interact. energy: 1.228 local terms energy: -78.254822 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -5.552 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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -119.417000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.417000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.417000 (E_RNA) where: Base-Base interactions energy: -45.492 where: short stacking energy: -37.291 Base-Backbone interact. energy: 1.154 local terms energy: -75.078650 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -130.111847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.111847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.111847 (E_RNA) where: Base-Base interactions energy: -61.485 where: short stacking energy: -38.405 Base-Backbone interact. energy: -0.379 local terms energy: -68.247887 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: 1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -115.891590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.891590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.891590 (E_RNA) where: Base-Base interactions energy: -40.816 where: short stacking energy: -40.513 Base-Backbone interact. energy: 0.700 local terms energy: -75.775748 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -5.116 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: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -398.976325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.976325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.976325 (E_RNA) where: Base-Base interactions energy: -265.130 where: short stacking energy: -124.438 Base-Backbone interact. energy: -0.289 local terms energy: -133.557731 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -370.911265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.911265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.911265 (E_RNA) where: Base-Base interactions energy: -253.216 where: short stacking energy: -115.190 Base-Backbone interact. energy: -0.323 local terms energy: -117.371526 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -339.332168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.332168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.332168 (E_RNA) where: Base-Base interactions energy: -233.300 where: short stacking energy: -88.659 Base-Backbone interact. energy: -0.131 local terms energy: -105.901135 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -375.261374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.261374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.261374 (E_RNA) where: Base-Base interactions energy: -264.570 where: short stacking energy: -123.647 Base-Backbone interact. energy: -0.511 local terms energy: -110.180851 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -34.425 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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -307.368477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.368477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.368477 (E_RNA) where: Base-Base interactions energy: -204.831 where: short stacking energy: -84.638 Base-Backbone interact. energy: -0.110 local terms energy: -102.427853 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -23.821 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: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -326.660674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.660674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.660674 (E_RNA) where: Base-Base interactions energy: -226.271 where: short stacking energy: -99.298 Base-Backbone interact. energy: 0.897 local terms energy: -101.286237 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -31.822 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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -136.196995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.196995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.196995 (E_RNA) where: Base-Base interactions energy: -61.033 where: short stacking energy: -47.522 Base-Backbone interact. energy: -0.244 local terms energy: -74.920184 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -130.116935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.116935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.116935 (E_RNA) where: Base-Base interactions energy: -53.625 where: short stacking energy: -50.448 Base-Backbone interact. energy: -0.215 local terms energy: -76.277409 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -112.503141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.503141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.503141 (E_RNA) where: Base-Base interactions energy: -42.810 where: short stacking energy: -33.787 Base-Backbone interact. energy: 1.701 local terms energy: -71.394382 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: 3.410 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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -100.414797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.414797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.414797 (E_RNA) where: Base-Base interactions energy: -41.719 where: short stacking energy: -29.018 Base-Backbone interact. energy: 1.392 local terms energy: -60.087032 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: 1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -394.597518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.597518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.597518 (E_RNA) where: Base-Base interactions energy: -272.923 where: short stacking energy: -122.634 Base-Backbone interact. energy: -1.029 local terms energy: -120.645507 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -389.846364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.846364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.846364 (E_RNA) where: Base-Base interactions energy: -255.049 where: short stacking energy: -113.740 Base-Backbone interact. energy: -0.594 local terms energy: -134.203724 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -383.964489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.964489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.964489 (E_RNA) where: Base-Base interactions energy: -263.352 where: short stacking energy: -116.509 Base-Backbone interact. energy: -0.344 local terms energy: -120.268978 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -33.644 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -335.964251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.964251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.964251 (E_RNA) where: Base-Base interactions energy: -232.133 where: short stacking energy: -90.771 Base-Backbone interact. energy: -0.100 local terms energy: -103.731249 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -28.395 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: 40 Temperature: 1.100000 Total energy: -331.804627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.804627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.804627 (E_RNA) where: Base-Base interactions energy: -215.864 where: short stacking energy: -90.129 Base-Backbone interact. energy: -0.004 local terms energy: -115.936769 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -28.339 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: 40 Temperature: 1.150000 Total energy: -302.157568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.157568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.157568 (E_RNA) where: Base-Base interactions energy: -197.329 where: short stacking energy: -74.606 Base-Backbone interact. energy: -0.085 local terms energy: -104.743131 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -141.729933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.729933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.729933 (E_RNA) where: Base-Base interactions energy: -65.573 where: short stacking energy: -49.495 Base-Backbone interact. energy: -0.076 local terms energy: -76.081302 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -7.392 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: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -121.246904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.246904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.246904 (E_RNA) where: Base-Base interactions energy: -44.349 where: short stacking energy: -40.705 Base-Backbone interact. energy: 0.221 local terms energy: -77.119084 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -14.272 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: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -105.893346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.893346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.893346 (E_RNA) where: Base-Base interactions energy: -34.475 where: short stacking energy: -32.815 Base-Backbone interact. energy: -0.261 local terms energy: -71.156690 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -104.496728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.496728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.496728 (E_RNA) where: Base-Base interactions energy: -48.641 where: short stacking energy: -45.523 Base-Backbone interact. energy: 0.075 local terms energy: -55.931149 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -6.534 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: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -401.581322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.581322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.581322 (E_RNA) where: Base-Base interactions energy: -269.980 where: short stacking energy: -121.965 Base-Backbone interact. energy: -0.274 local terms energy: -131.326995 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -37.791 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: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -377.899509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.899509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.899509 (E_RNA) where: Base-Base interactions energy: -264.371 where: short stacking energy: -111.659 Base-Backbone interact. energy: -0.814 local terms energy: -112.714396 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -33.189 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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -382.137446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.137446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.137446 (E_RNA) where: Base-Base interactions energy: -267.735 where: short stacking energy: -117.267 Base-Backbone interact. energy: -0.103 local terms energy: -114.299652 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -334.761882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.761882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.761882 (E_RNA) where: Base-Base interactions energy: -225.250 where: short stacking energy: -90.899 Base-Backbone interact. energy: -0.040 local terms energy: -109.472222 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -328.618656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.618656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.618656 (E_RNA) where: Base-Base interactions energy: -226.262 where: short stacking energy: -79.701 Base-Backbone interact. energy: 2.166 local terms energy: -104.521878 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -313.332950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.332950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.332950 (E_RNA) where: Base-Base interactions energy: -209.770 where: short stacking energy: -81.520 Base-Backbone interact. energy: 0.329 local terms energy: -103.892655 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -17.617 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: 41 Temperature: 1.200000 Total energy: -138.159851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.159851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.159851 (E_RNA) where: Base-Base interactions energy: -49.405 where: short stacking energy: -45.563 Base-Backbone interact. energy: -0.627 local terms energy: -88.128047 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -110.349823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.349823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.349823 (E_RNA) where: Base-Base interactions energy: -42.364 where: short stacking energy: -33.686 Base-Backbone interact. energy: -0.489 local terms energy: -67.497706 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: 3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -114.424877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.424877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.424877 (E_RNA) where: Base-Base interactions energy: -40.386 where: short stacking energy: -37.221 Base-Backbone interact. energy: -0.229 local terms energy: -73.810091 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -102.546676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.546676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.546676 (E_RNA) where: Base-Base interactions energy: -38.282 where: short stacking energy: -28.685 Base-Backbone interact. energy: -0.213 local terms energy: -64.051528 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -392.582394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.582394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.582394 (E_RNA) where: Base-Base interactions energy: -268.746 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.030 local terms energy: -123.806322 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -36.886 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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -390.233174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.233174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.233174 (E_RNA) where: Base-Base interactions energy: -270.828 where: short stacking energy: -114.715 Base-Backbone interact. energy: 0.252 local terms energy: -119.657749 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -378.000777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.000777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.000777 (E_RNA) where: Base-Base interactions energy: -258.913 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.188 local terms energy: -118.899322 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -32.457 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: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -336.841928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.841928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.841928 (E_RNA) where: Base-Base interactions energy: -228.009 where: short stacking energy: -91.276 Base-Backbone interact. energy: -0.074 local terms energy: -108.758991 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -30.451 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -329.442876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.442876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.442876 (E_RNA) where: Base-Base interactions energy: -223.517 where: short stacking energy: -96.799 Base-Backbone interact. energy: -0.069 local terms energy: -105.857103 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -15.117 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: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -276.998118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.998118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.998118 (E_RNA) where: Base-Base interactions energy: -179.637 where: short stacking energy: -79.641 Base-Backbone interact. energy: 0.952 local terms energy: -98.313330 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -149.414944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.414944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.414944 (E_RNA) where: Base-Base interactions energy: -65.363 where: short stacking energy: -45.295 Base-Backbone interact. energy: -0.425 local terms energy: -83.626723 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -134.012894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.012894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.012894 (E_RNA) where: Base-Base interactions energy: -55.695 where: short stacking energy: -34.814 Base-Backbone interact. energy: -1.044 local terms energy: -77.274221 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -15.235 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: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -124.998880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.998880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.998880 (E_RNA) where: Base-Base interactions energy: -55.936 where: short stacking energy: -38.400 Base-Backbone interact. energy: -0.268 local terms energy: -68.795112 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -105.780886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.780886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.780886 (E_RNA) where: Base-Base interactions energy: -36.788 where: short stacking energy: -33.455 Base-Backbone interact. energy: 0.511 local terms energy: -69.503728 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: 1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -395.372476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.372476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.372476 (E_RNA) where: Base-Base interactions energy: -265.509 where: short stacking energy: -121.618 Base-Backbone interact. energy: -1.319 local terms energy: -128.544288 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -395.682428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.682428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.682428 (E_RNA) where: Base-Base interactions energy: -263.805 where: short stacking energy: -117.321 Base-Backbone interact. energy: -0.000 local terms energy: -131.876878 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -37.598 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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -386.458725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.458725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.458725 (E_RNA) where: Base-Base interactions energy: -262.373 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.005 local terms energy: -124.080978 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -340.906883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.906883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.906883 (E_RNA) where: Base-Base interactions energy: -230.404 where: short stacking energy: -92.699 Base-Backbone interact. energy: -0.283 local terms energy: -110.219279 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -355.359747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.359747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.359747 (E_RNA) where: Base-Base interactions energy: -230.686 where: short stacking energy: -97.478 Base-Backbone interact. energy: -0.121 local terms energy: -124.551919 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -287.330432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.330432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.330432 (E_RNA) where: Base-Base interactions energy: -200.532 where: short stacking energy: -86.400 Base-Backbone interact. energy: -0.157 local terms energy: -86.640531 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -21.325 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: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -123.937951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.937951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.937951 (E_RNA) where: Base-Base interactions energy: -50.563 where: short stacking energy: -27.827 Base-Backbone interact. energy: 0.333 local terms energy: -73.707456 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: 0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -128.133015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.133015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.133015 (E_RNA) where: Base-Base interactions energy: -48.923 where: short stacking energy: -45.233 Base-Backbone interact. energy: 0.671 local terms energy: -79.881389 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -118.813788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.813788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.813788 (E_RNA) where: Base-Base interactions energy: -53.029 where: short stacking energy: -32.979 Base-Backbone interact. energy: 0.186 local terms energy: -65.971224 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: 0.981 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: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -112.180268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.180268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.180268 (E_RNA) where: Base-Base interactions energy: -43.409 where: short stacking energy: -33.192 Base-Backbone interact. energy: -0.245 local terms energy: -68.526532 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -4.875 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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -396.301314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.301314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.301314 (E_RNA) where: Base-Base interactions energy: -269.124 where: short stacking energy: -121.347 Base-Backbone interact. energy: 0.496 local terms energy: -127.673340 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -391.218739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.218739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.218739 (E_RNA) where: Base-Base interactions energy: -269.624 where: short stacking energy: -117.960 Base-Backbone interact. energy: -0.221 local terms energy: -121.374003 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -37.046 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: 44 Temperature: 1.000000 Total energy: -382.490702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.490702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.490702 (E_RNA) where: Base-Base interactions energy: -260.118 where: short stacking energy: -116.597 Base-Backbone interact. energy: -0.064 local terms energy: -122.309466 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -345.687045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.687045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.687045 (E_RNA) where: Base-Base interactions energy: -234.260 where: short stacking energy: -98.187 Base-Backbone interact. energy: -0.427 local terms energy: -111.000323 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -328.342371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.342371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.342371 (E_RNA) where: Base-Base interactions energy: -216.666 where: short stacking energy: -87.330 Base-Backbone interact. energy: -0.572 local terms energy: -111.105051 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -29.687 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: 44 Temperature: 1.150000 Total energy: -303.367577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.367577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.367577 (E_RNA) where: Base-Base interactions energy: -204.848 where: short stacking energy: -95.662 Base-Backbone interact. energy: -0.324 local terms energy: -98.195202 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -152.728865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.728865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.728865 (E_RNA) where: Base-Base interactions energy: -85.167 where: short stacking energy: -40.827 Base-Backbone interact. energy: -1.273 local terms energy: -66.288682 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -9.761 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -111.596303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.596303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.596303 (E_RNA) where: Base-Base interactions energy: -35.904 where: short stacking energy: -33.436 Base-Backbone interact. energy: 1.966 local terms energy: -77.658729 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -116.749132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.749132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.749132 (E_RNA) where: Base-Base interactions energy: -37.609 where: short stacking energy: -37.609 Base-Backbone interact. energy: -0.248 local terms energy: -78.892482 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -12.300 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: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -100.227243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.227243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.227243 (E_RNA) where: Base-Base interactions energy: -47.471 where: short stacking energy: -38.248 Base-Backbone interact. energy: 1.282 local terms energy: -54.037631 where: bonds (distance) C4'-P energy: -9.156 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -385.972983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.972983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.972983 (E_RNA) where: Base-Base interactions energy: -264.312 where: short stacking energy: -121.747 Base-Backbone interact. energy: 0.539 local terms energy: -122.200912 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -34.774 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -387.586458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.586458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.586458 (E_RNA) where: Base-Base interactions energy: -259.617 where: short stacking energy: -111.286 Base-Backbone interact. energy: -0.053 local terms energy: -127.915942 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -37.141 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: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -382.437393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.437393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.437393 (E_RNA) where: Base-Base interactions energy: -256.044 where: short stacking energy: -115.532 Base-Backbone interact. energy: -0.026 local terms energy: -126.366751 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -341.574041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.574041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.574041 (E_RNA) where: Base-Base interactions energy: -231.527 where: short stacking energy: -109.047 Base-Backbone interact. energy: -0.224 local terms energy: -109.823748 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -331.044361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.044361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.044361 (E_RNA) where: Base-Base interactions energy: -225.526 where: short stacking energy: -94.269 Base-Backbone interact. energy: -0.532 local terms energy: -104.986385 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -267.103329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.103329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.103329 (E_RNA) where: Base-Base interactions energy: -170.006 where: short stacking energy: -65.282 Base-Backbone interact. energy: -0.701 local terms energy: -96.396238 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -188.392623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.392623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.392623 (E_RNA) where: Base-Base interactions energy: -108.480 where: short stacking energy: -50.024 Base-Backbone interact. energy: -0.227 local terms energy: -79.685989 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -127.451542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.451542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.451542 (E_RNA) where: Base-Base interactions energy: -47.749 where: short stacking energy: -39.413 Base-Backbone interact. energy: -0.756 local terms energy: -78.946407 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -123.261400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.261400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.261400 (E_RNA) where: Base-Base interactions energy: -44.625 where: short stacking energy: -42.440 Base-Backbone interact. energy: -0.943 local terms energy: -77.693857 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -110.672467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.672467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.672467 (E_RNA) where: Base-Base interactions energy: -36.573 where: short stacking energy: -32.274 Base-Backbone interact. energy: -0.229 local terms energy: -73.870451 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -395.648812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.648812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.648812 (E_RNA) where: Base-Base interactions energy: -270.167 where: short stacking energy: -123.933 Base-Backbone interact. energy: -0.009 local terms energy: -125.472960 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -387.490483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.490483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.490483 (E_RNA) where: Base-Base interactions energy: -255.478 where: short stacking energy: -110.276 Base-Backbone interact. energy: -0.025 local terms energy: -131.988156 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -382.825111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.825111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.825111 (E_RNA) where: Base-Base interactions energy: -264.373 where: short stacking energy: -129.450 Base-Backbone interact. energy: -0.016 local terms energy: -118.435403 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -358.057833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.057833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.057833 (E_RNA) where: Base-Base interactions energy: -238.451 where: short stacking energy: -97.430 Base-Backbone interact. energy: -1.173 local terms energy: -118.434402 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -321.601908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.601908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.601908 (E_RNA) where: Base-Base interactions energy: -216.880 where: short stacking energy: -90.184 Base-Backbone interact. energy: -1.115 local terms energy: -103.607473 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -297.912380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.912380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.912380 (E_RNA) where: Base-Base interactions energy: -207.637 where: short stacking energy: -84.768 Base-Backbone interact. energy: -0.335 local terms energy: -89.940243 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -20.952 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -202.757771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.757771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.757771 (E_RNA) where: Base-Base interactions energy: -111.137 where: short stacking energy: -67.558 Base-Backbone interact. energy: -0.236 local terms energy: -91.384967 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -147.934334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.934334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.934334 (E_RNA) where: Base-Base interactions energy: -61.275 where: short stacking energy: -53.648 Base-Backbone interact. energy: -0.098 local terms energy: -86.561220 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -107.310384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.310384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.310384 (E_RNA) where: Base-Base interactions energy: -37.756 where: short stacking energy: -34.719 Base-Backbone interact. energy: -1.010 local terms energy: -68.544350 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -14.633 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: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -115.023671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.023671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.023671 (E_RNA) where: Base-Base interactions energy: -47.225 where: short stacking energy: -44.080 Base-Backbone interact. energy: -0.128 local terms energy: -67.670953 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -398.285058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.285058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.285058 (E_RNA) where: Base-Base interactions energy: -271.154 where: short stacking energy: -124.527 Base-Backbone interact. energy: -1.137 local terms energy: -125.994208 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -38.637 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -385.545290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.545290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.545290 (E_RNA) where: Base-Base interactions energy: -263.059 where: short stacking energy: -119.599 Base-Backbone interact. energy: -0.004 local terms energy: -122.482456 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -35.526 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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -385.640465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.640465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.640465 (E_RNA) where: Base-Base interactions energy: -263.415 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.001 local terms energy: -122.225096 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -37.058 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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -344.705440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.705440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.705440 (E_RNA) where: Base-Base interactions energy: -227.247 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.638 local terms energy: -116.820196 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -31.475 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -333.766676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.766676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.766676 (E_RNA) where: Base-Base interactions energy: -227.042 where: short stacking energy: -97.169 Base-Backbone interact. energy: 0.061 local terms energy: -106.784984 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -321.269060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.269060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.269060 (E_RNA) where: Base-Base interactions energy: -220.363 where: short stacking energy: -72.121 Base-Backbone interact. energy: -0.459 local terms energy: -100.446813 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -25.331 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: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -195.421885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.421885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.421885 (E_RNA) where: Base-Base interactions energy: -111.990 where: short stacking energy: -63.426 Base-Backbone interact. energy: -0.408 local terms energy: -83.023711 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -13.979 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: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -130.231555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.231555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.231555 (E_RNA) where: Base-Base interactions energy: -52.513 where: short stacking energy: -38.303 Base-Backbone interact. energy: -0.029 local terms energy: -77.688758 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -123.368889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.368889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.368889 (E_RNA) where: Base-Base interactions energy: -40.839 where: short stacking energy: -37.746 Base-Backbone interact. energy: -0.222 local terms energy: -82.308207 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -105.346926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.346926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.346926 (E_RNA) where: Base-Base interactions energy: -39.387 where: short stacking energy: -20.451 Base-Backbone interact. energy: -0.560 local terms energy: -65.399173 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: 4.887 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: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -389.689803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.689803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.689803 (E_RNA) where: Base-Base interactions energy: -261.822 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.678 local terms energy: -127.189763 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -392.082676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.082676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.082676 (E_RNA) where: Base-Base interactions energy: -272.731 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.009 local terms energy: -119.342134 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -389.036650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.036650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.036650 (E_RNA) where: Base-Base interactions energy: -265.219 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.002 local terms energy: -123.815752 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -333.357722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.357722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.357722 (E_RNA) where: Base-Base interactions energy: -215.958 where: short stacking energy: -92.537 Base-Backbone interact. energy: -0.025 local terms energy: -117.374578 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -350.477550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.477550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.477550 (E_RNA) where: Base-Base interactions energy: -239.673 where: short stacking energy: -103.980 Base-Backbone interact. energy: -0.131 local terms energy: -110.673876 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -28.511 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -296.402442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.402442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.402442 (E_RNA) where: Base-Base interactions energy: -202.081 where: short stacking energy: -77.049 Base-Backbone interact. energy: -0.179 local terms energy: -94.142711 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -187.843783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.843783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.843783 (E_RNA) where: Base-Base interactions energy: -112.681 where: short stacking energy: -56.940 Base-Backbone interact. energy: -0.825 local terms energy: -74.338650 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -10.694 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: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -143.453325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.453325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.453325 (E_RNA) where: Base-Base interactions energy: -62.773 where: short stacking energy: -38.089 Base-Backbone interact. energy: -2.436 local terms energy: -78.244189 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -118.519767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.519767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.519767 (E_RNA) where: Base-Base interactions energy: -37.183 where: short stacking energy: -27.358 Base-Backbone interact. energy: -0.309 local terms energy: -81.027857 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -15.385 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: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -133.850950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.850950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.850950 (E_RNA) where: Base-Base interactions energy: -65.179 where: short stacking energy: -36.530 Base-Backbone interact. energy: -0.734 local terms energy: -67.937592 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -0.012 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: 49 Temperature: 0.900000 Total energy: -390.009529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.009529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.009529 (E_RNA) where: Base-Base interactions energy: -263.658 where: short stacking energy: -114.736 Base-Backbone interact. energy: -0.218 local terms energy: -126.132809 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -383.190053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.190053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.190053 (E_RNA) where: Base-Base interactions energy: -259.180 where: short stacking energy: -114.938 Base-Backbone interact. energy: -1.498 local terms energy: -122.511264 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -362.349510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.349510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.349510 (E_RNA) where: Base-Base interactions energy: -249.369 where: short stacking energy: -112.023 Base-Backbone interact. energy: -0.012 local terms energy: -112.968303 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -354.905552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.905552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.905552 (E_RNA) where: Base-Base interactions energy: -252.521 where: short stacking energy: -95.211 Base-Backbone interact. energy: -0.087 local terms energy: -102.297618 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -331.424076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.424076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.424076 (E_RNA) where: Base-Base interactions energy: -226.119 where: short stacking energy: -96.727 Base-Backbone interact. energy: -0.064 local terms energy: -105.240960 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -290.606382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.606382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.606382 (E_RNA) where: Base-Base interactions energy: -193.946 where: short stacking energy: -93.900 Base-Backbone interact. energy: -0.177 local terms energy: -96.482633 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -190.071570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.071570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.071570 (E_RNA) where: Base-Base interactions energy: -105.265 where: short stacking energy: -63.014 Base-Backbone interact. energy: 0.775 local terms energy: -85.581516 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -124.124431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.124431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.124431 (E_RNA) where: Base-Base interactions energy: -39.972 where: short stacking energy: -39.972 Base-Backbone interact. energy: -0.060 local terms energy: -84.092807 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -12.165 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: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -121.120256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.120256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.120256 (E_RNA) where: Base-Base interactions energy: -54.316 where: short stacking energy: -40.386 Base-Backbone interact. energy: -0.146 local terms energy: -66.657865 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -10.839 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: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -109.946706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.946706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.946706 (E_RNA) where: Base-Base interactions energy: -41.040 where: short stacking energy: -32.819 Base-Backbone interact. energy: -1.339 local terms energy: -67.567658 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -4.997 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: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -387.518995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.518995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.518995 (E_RNA) where: Base-Base interactions energy: -258.913 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.050 local terms energy: -128.555837 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -388.967591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.967591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.967591 (E_RNA) where: Base-Base interactions energy: -264.831 where: short stacking energy: -122.552 Base-Backbone interact. energy: -0.284 local terms energy: -123.852932 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -37.042 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -334.260150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.260150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.260150 (E_RNA) where: Base-Base interactions energy: -226.548 where: short stacking energy: -83.182 Base-Backbone interact. energy: -0.054 local terms energy: -107.658546 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -368.801533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.801533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.801533 (E_RNA) where: Base-Base interactions energy: -250.467 where: short stacking energy: -110.065 Base-Backbone interact. energy: -0.197 local terms energy: -118.137573 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -325.916361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.916361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.916361 (E_RNA) where: Base-Base interactions energy: -219.582 where: short stacking energy: -85.821 Base-Backbone interact. energy: -0.015 local terms energy: -106.319622 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -310.104900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.104900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.104900 (E_RNA) where: Base-Base interactions energy: -204.339 where: short stacking energy: -91.670 Base-Backbone interact. energy: -1.532 local terms energy: -104.233592 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -120.337955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.337955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.337955 (E_RNA) where: Base-Base interactions energy: -63.426 where: short stacking energy: -44.143 Base-Backbone interact. energy: 0.122 local terms energy: -57.033447 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -178.484340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.484340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.484340 (E_RNA) where: Base-Base interactions energy: -101.569 where: short stacking energy: -59.843 Base-Backbone interact. energy: 0.072 local terms energy: -76.986534 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -118.906657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.906657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.906657 (E_RNA) where: Base-Base interactions energy: -48.999 where: short stacking energy: -48.817 Base-Backbone interact. energy: 0.255 local terms energy: -70.162434 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -112.965190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.965190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.965190 (E_RNA) where: Base-Base interactions energy: -32.072 where: short stacking energy: -19.009 Base-Backbone interact. energy: -0.761 local terms energy: -80.132082 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -388.986116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.986116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.986116 (E_RNA) where: Base-Base interactions energy: -262.795 where: short stacking energy: -114.913 Base-Backbone interact. energy: 1.976 local terms energy: -128.167677 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -387.104285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.104285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.104285 (E_RNA) where: Base-Base interactions energy: -254.420 where: short stacking energy: -122.002 Base-Backbone interact. energy: -0.020 local terms energy: -132.664473 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -349.554422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.554422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.554422 (E_RNA) where: Base-Base interactions energy: -239.656 where: short stacking energy: -95.257 Base-Backbone interact. energy: 0.761 local terms energy: -110.659304 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -27.593 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: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -381.402296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.402296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.402296 (E_RNA) where: Base-Base interactions energy: -263.847 where: short stacking energy: -109.533 Base-Backbone interact. energy: 2.515 local terms energy: -120.071036 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -304.742030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.742030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.742030 (E_RNA) where: Base-Base interactions energy: -205.360 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.114 local terms energy: -99.267391 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -23.132 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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -305.131266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.131266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.131266 (E_RNA) where: Base-Base interactions energy: -205.452 where: short stacking energy: -83.642 Base-Backbone interact. energy: -0.280 local terms energy: -99.400094 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -25.725 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: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -125.934227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.934227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.934227 (E_RNA) where: Base-Base interactions energy: -39.696 where: short stacking energy: -39.696 Base-Backbone interact. energy: -0.420 local terms energy: -85.818969 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -12.144 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: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -178.448907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.448907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.448907 (E_RNA) where: Base-Base interactions energy: -97.911 where: short stacking energy: -63.822 Base-Backbone interact. energy: -0.082 local terms energy: -80.455341 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -119.463960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.463960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.463960 (E_RNA) where: Base-Base interactions energy: -41.314 where: short stacking energy: -36.390 Base-Backbone interact. energy: -0.475 local terms energy: -77.675562 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -137.272974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.272974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.272974 (E_RNA) where: Base-Base interactions energy: -53.843 where: short stacking energy: -43.055 Base-Backbone interact. energy: -0.325 local terms energy: -83.104949 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -386.543348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.543348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.543348 (E_RNA) where: Base-Base interactions energy: -270.902 where: short stacking energy: -123.478 Base-Backbone interact. energy: -0.587 local terms energy: -115.053924 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -386.593639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.593639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.593639 (E_RNA) where: Base-Base interactions energy: -251.858 where: short stacking energy: -116.438 Base-Backbone interact. energy: -0.039 local terms energy: -134.697134 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -382.165687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.165687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.165687 (E_RNA) where: Base-Base interactions energy: -255.991 where: short stacking energy: -119.177 Base-Backbone interact. energy: -0.239 local terms energy: -125.936013 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -38.066 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -342.858501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.858501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.858501 (E_RNA) where: Base-Base interactions energy: -237.642 where: short stacking energy: -101.515 Base-Backbone interact. energy: -0.300 local terms energy: -104.916688 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -302.063100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.063100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.063100 (E_RNA) where: Base-Base interactions energy: -192.985 where: short stacking energy: -81.937 Base-Backbone interact. energy: -0.603 local terms energy: -108.474431 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -28.147 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: 52 Temperature: 1.150000 Total energy: -301.511697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.511697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.511697 (E_RNA) where: Base-Base interactions energy: -202.816 where: short stacking energy: -85.815 Base-Backbone interact. energy: -0.462 local terms energy: -98.233816 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -26.352 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: 52 Temperature: 1.200000 Total energy: -143.037075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.037075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.037075 (E_RNA) where: Base-Base interactions energy: -65.829 where: short stacking energy: -55.314 Base-Backbone interact. energy: -0.259 local terms energy: -76.948812 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -8.988 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: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -116.576411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.576411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.576411 (E_RNA) where: Base-Base interactions energy: -44.313 where: short stacking energy: -40.437 Base-Backbone interact. energy: -2.069 local terms energy: -70.194787 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -114.309601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.309601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.309601 (E_RNA) where: Base-Base interactions energy: -38.981 where: short stacking energy: -25.198 Base-Backbone interact. energy: -0.685 local terms energy: -74.643470 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: 3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -112.274340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.274340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.274340 (E_RNA) where: Base-Base interactions energy: -34.248 where: short stacking energy: -33.027 Base-Backbone interact. energy: -0.332 local terms energy: -77.694901 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: 0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -392.647962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.647962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.647962 (E_RNA) where: Base-Base interactions energy: -267.455 where: short stacking energy: -117.278 Base-Backbone interact. energy: -0.103 local terms energy: -125.090384 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -36.753 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -389.895857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.895857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.895857 (E_RNA) where: Base-Base interactions energy: -264.946 where: short stacking energy: -121.775 Base-Backbone interact. energy: -0.048 local terms energy: -124.901516 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -38.318 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -378.347858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.347858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.347858 (E_RNA) where: Base-Base interactions energy: -261.719 where: short stacking energy: -124.019 Base-Backbone interact. energy: -0.561 local terms energy: -116.067841 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -344.362932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.362932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.362932 (E_RNA) where: Base-Base interactions energy: -231.250 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.111 local terms energy: -113.001721 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -340.009338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.009338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.009338 (E_RNA) where: Base-Base interactions energy: -238.926 where: short stacking energy: -98.386 Base-Backbone interact. energy: -0.418 local terms energy: -100.664605 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -2.650 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -295.260813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.260813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.260813 (E_RNA) where: Base-Base interactions energy: -192.564 where: short stacking energy: -84.392 Base-Backbone interact. energy: -0.099 local terms energy: -102.598066 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -148.553007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.553007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.553007 (E_RNA) where: Base-Base interactions energy: -82.508 where: short stacking energy: -48.495 Base-Backbone interact. energy: 1.264 local terms energy: -67.309083 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -11.824 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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -125.005055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.005055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.005055 (E_RNA) where: Base-Base interactions energy: -50.069 where: short stacking energy: -42.964 Base-Backbone interact. energy: -0.436 local terms energy: -74.500053 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -107.071504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.071504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.071504 (E_RNA) where: Base-Base interactions energy: -39.068 where: short stacking energy: -34.822 Base-Backbone interact. energy: -0.675 local terms energy: -67.327578 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -108.460171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.460171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.460171 (E_RNA) where: Base-Base interactions energy: -37.878 where: short stacking energy: -30.063 Base-Backbone interact. energy: -0.440 local terms energy: -70.141827 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: 2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -388.571527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.571527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.571527 (E_RNA) where: Base-Base interactions energy: -257.079 where: short stacking energy: -111.051 Base-Backbone interact. energy: -0.053 local terms energy: -131.440457 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -388.996681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.996681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.996681 (E_RNA) where: Base-Base interactions energy: -260.176 where: short stacking energy: -119.713 Base-Backbone interact. energy: -0.006 local terms energy: -128.815135 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -376.683879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.683879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.683879 (E_RNA) where: Base-Base interactions energy: -248.937 where: short stacking energy: -121.015 Base-Backbone interact. energy: -0.645 local terms energy: -127.101565 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -333.597383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.597383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.597383 (E_RNA) where: Base-Base interactions energy: -216.905 where: short stacking energy: -92.330 Base-Backbone interact. energy: -0.610 local terms energy: -116.082105 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -30.099 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: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -333.506347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.506347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.506347 (E_RNA) where: Base-Base interactions energy: -225.966 where: short stacking energy: -87.892 Base-Backbone interact. energy: -1.189 local terms energy: -106.352239 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -23.884 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: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -279.496349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.496349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.496349 (E_RNA) where: Base-Base interactions energy: -178.079 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.778 local terms energy: -100.639185 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -21.166 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: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -157.746918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.746918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.746918 (E_RNA) where: Base-Base interactions energy: -69.287 where: short stacking energy: -52.550 Base-Backbone interact. energy: 0.477 local terms energy: -88.936588 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -5.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -117.996731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.996731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.996731 (E_RNA) where: Base-Base interactions energy: -50.232 where: short stacking energy: -32.703 Base-Backbone interact. energy: 1.464 local terms energy: -69.228740 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -114.350317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.350317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.350317 (E_RNA) where: Base-Base interactions energy: -39.139 where: short stacking energy: -33.870 Base-Backbone interact. energy: -0.148 local terms energy: -75.063858 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -0.600 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: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -109.350908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.350908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.350908 (E_RNA) where: Base-Base interactions energy: -42.455 where: short stacking energy: -35.995 Base-Backbone interact. energy: -0.090 local terms energy: -66.806505 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -6.710 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: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -373.108704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.108704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.108704 (E_RNA) where: Base-Base interactions energy: -257.368 where: short stacking energy: -118.177 Base-Backbone interact. energy: -0.017 local terms energy: -115.723683 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -31.482 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: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -393.246877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.246877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.246877 (E_RNA) where: Base-Base interactions energy: -260.668 where: short stacking energy: -111.985 Base-Backbone interact. energy: -0.004 local terms energy: -132.575059 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -36.204 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: 55 Temperature: 1.000000 Total energy: -378.546236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.546236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.546236 (E_RNA) where: Base-Base interactions energy: -259.068 where: short stacking energy: -114.680 Base-Backbone interact. energy: -0.494 local terms energy: -118.984837 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -341.656542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.656542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.656542 (E_RNA) where: Base-Base interactions energy: -242.521 where: short stacking energy: -99.885 Base-Backbone interact. energy: -0.038 local terms energy: -99.097250 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -29.611 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: 55 Temperature: 1.100000 Total energy: -332.044741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.044741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.044741 (E_RNA) where: Base-Base interactions energy: -224.908 where: short stacking energy: -93.917 Base-Backbone interact. energy: -0.430 local terms energy: -106.707453 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -285.677678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.677678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.677678 (E_RNA) where: Base-Base interactions energy: -186.453 where: short stacking energy: -87.371 Base-Backbone interact. energy: -1.644 local terms energy: -97.580720 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -125.850888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.850888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.850888 (E_RNA) where: Base-Base interactions energy: -52.218 where: short stacking energy: -39.153 Base-Backbone interact. energy: -0.577 local terms energy: -73.056274 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -12.644 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: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -125.303491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.303491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.303491 (E_RNA) where: Base-Base interactions energy: -38.976 where: short stacking energy: -33.634 Base-Backbone interact. energy: 0.419 local terms energy: -86.746225 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -124.521892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.521892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.521892 (E_RNA) where: Base-Base interactions energy: -54.465 where: short stacking energy: -44.820 Base-Backbone interact. energy: -0.198 local terms energy: -69.859549 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: 1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -110.468933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.468933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.468933 (E_RNA) where: Base-Base interactions energy: -36.257 where: short stacking energy: -32.665 Base-Backbone interact. energy: -0.225 local terms energy: -73.987726 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -10.338 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: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -391.661658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.661658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.661658 (E_RNA) where: Base-Base interactions energy: -268.698 where: short stacking energy: -116.727 Base-Backbone interact. energy: -1.289 local terms energy: -121.674208 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -36.789 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -383.322718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.322718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.322718 (E_RNA) where: Base-Base interactions energy: -258.266 where: short stacking energy: -120.104 Base-Backbone interact. energy: -0.011 local terms energy: -125.044810 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -371.066571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.066571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.066571 (E_RNA) where: Base-Base interactions energy: -247.395 where: short stacking energy: -114.561 Base-Backbone interact. energy: -0.174 local terms energy: -123.498032 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -335.680326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.680326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.680326 (E_RNA) where: Base-Base interactions energy: -232.421 where: short stacking energy: -94.389 Base-Backbone interact. energy: -0.187 local terms energy: -103.072458 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -298.105444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.105444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.105444 (E_RNA) where: Base-Base interactions energy: -191.444 where: short stacking energy: -80.923 Base-Backbone interact. energy: -0.961 local terms energy: -105.700492 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -320.282480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.282480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.282480 (E_RNA) where: Base-Base interactions energy: -215.483 where: short stacking energy: -88.214 Base-Backbone interact. energy: 0.465 local terms energy: -105.263586 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -23.879 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: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -144.434578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.434578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.434578 (E_RNA) where: Base-Base interactions energy: -65.481 where: short stacking energy: -45.155 Base-Backbone interact. energy: -0.529 local terms energy: -78.424723 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: 0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -148.514752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.514752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.514752 (E_RNA) where: Base-Base interactions energy: -71.301 where: short stacking energy: -49.121 Base-Backbone interact. energy: -0.243 local terms energy: -76.971326 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -112.996380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.996380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.996380 (E_RNA) where: Base-Base interactions energy: -38.466 where: short stacking energy: -37.603 Base-Backbone interact. energy: -0.286 local terms energy: -74.244474 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -109.749326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.749326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.749326 (E_RNA) where: Base-Base interactions energy: -44.806 where: short stacking energy: -43.648 Base-Backbone interact. energy: 0.033 local terms energy: -64.976246 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -1.164 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -398.184754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.184754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.184754 (E_RNA) where: Base-Base interactions energy: -266.667 where: short stacking energy: -124.999 Base-Backbone interact. energy: -0.001 local terms energy: -131.516048 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -377.256226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.256226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.256226 (E_RNA) where: Base-Base interactions energy: -250.496 where: short stacking energy: -110.855 Base-Backbone interact. energy: -0.866 local terms energy: -125.894254 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -383.657022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.657022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.657022 (E_RNA) where: Base-Base interactions energy: -265.682 where: short stacking energy: -123.356 Base-Backbone interact. energy: -0.002 local terms energy: -117.973188 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -348.051381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.051381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.051381 (E_RNA) where: Base-Base interactions energy: -242.338 where: short stacking energy: -105.458 Base-Backbone interact. energy: -0.185 local terms energy: -105.528465 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -27.876 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: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -297.827463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.827463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.827463 (E_RNA) where: Base-Base interactions energy: -188.388 where: short stacking energy: -80.891 Base-Backbone interact. energy: -0.399 local terms energy: -109.040025 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -25.305 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: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -320.430717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.430717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.430717 (E_RNA) where: Base-Base interactions energy: -209.395 where: short stacking energy: -92.109 Base-Backbone interact. energy: -0.259 local terms energy: -110.776353 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -131.037384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.037384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.037384 (E_RNA) where: Base-Base interactions energy: -52.958 where: short stacking energy: -42.455 Base-Backbone interact. energy: -1.484 local terms energy: -76.595644 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -164.563822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.563822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.563822 (E_RNA) where: Base-Base interactions energy: -83.523 where: short stacking energy: -39.952 Base-Backbone interact. energy: -0.242 local terms energy: -80.798231 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -8.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -112.701523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.701523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.701523 (E_RNA) where: Base-Base interactions energy: -39.020 where: short stacking energy: -37.138 Base-Backbone interact. energy: -0.267 local terms energy: -73.414861 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -11.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -126.036874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.036874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.036874 (E_RNA) where: Base-Base interactions energy: -69.386 where: short stacking energy: -25.976 Base-Backbone interact. energy: -0.413 local terms energy: -56.237869 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -9.414 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -394.387743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.387743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.387743 (E_RNA) where: Base-Base interactions energy: -263.532 where: short stacking energy: -115.520 Base-Backbone interact. energy: -0.352 local terms energy: -130.503527 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -384.830779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.830779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.830779 (E_RNA) where: Base-Base interactions energy: -255.508 where: short stacking energy: -112.744 Base-Backbone interact. energy: -0.238 local terms energy: -129.084550 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -373.924756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.924756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.924756 (E_RNA) where: Base-Base interactions energy: -254.141 where: short stacking energy: -111.241 Base-Backbone interact. energy: -0.725 local terms energy: -119.059205 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -349.288168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.288168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.288168 (E_RNA) where: Base-Base interactions energy: -230.072 where: short stacking energy: -104.847 Base-Backbone interact. energy: -0.885 local terms energy: -118.330861 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -33.641 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: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -330.937599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.937599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.937599 (E_RNA) where: Base-Base interactions energy: -218.885 where: short stacking energy: -88.837 Base-Backbone interact. energy: -0.695 local terms energy: -111.357730 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -303.350130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.350130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.350130 (E_RNA) where: Base-Base interactions energy: -190.995 where: short stacking energy: -87.122 Base-Backbone interact. energy: -0.133 local terms energy: -112.222094 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -132.811037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.811037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.811037 (E_RNA) where: Base-Base interactions energy: -51.625 where: short stacking energy: -51.625 Base-Backbone interact. energy: -0.256 local terms energy: -80.930385 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: 1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -134.107666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.107666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.107666 (E_RNA) where: Base-Base interactions energy: -55.293 where: short stacking energy: -41.165 Base-Backbone interact. energy: 3.474 local terms energy: -82.288621 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -116.371241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.371241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.371241 (E_RNA) where: Base-Base interactions energy: -40.277 where: short stacking energy: -36.968 Base-Backbone interact. energy: -0.663 local terms energy: -75.430898 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: 0.116 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: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -110.012321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.012321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.012321 (E_RNA) where: Base-Base interactions energy: -37.052 where: short stacking energy: -33.930 Base-Backbone interact. energy: -0.176 local terms energy: -72.784625 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -382.353897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.353897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.353897 (E_RNA) where: Base-Base interactions energy: -261.936 where: short stacking energy: -119.658 Base-Backbone interact. energy: -0.055 local terms energy: -120.363488 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -36.441 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: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -390.970199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.970199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.970199 (E_RNA) where: Base-Base interactions energy: -266.269 where: short stacking energy: -114.569 Base-Backbone interact. energy: -0.486 local terms energy: -124.215302 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -384.160724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.160724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.160724 (E_RNA) where: Base-Base interactions energy: -258.260 where: short stacking energy: -118.791 Base-Backbone interact. energy: -0.385 local terms energy: -125.515826 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -344.208992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.208992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.208992 (E_RNA) where: Base-Base interactions energy: -230.755 where: short stacking energy: -94.962 Base-Backbone interact. energy: -2.470 local terms energy: -110.983993 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -342.641529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.641529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.641529 (E_RNA) where: Base-Base interactions energy: -230.161 where: short stacking energy: -98.971 Base-Backbone interact. energy: 0.999 local terms energy: -113.479775 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -272.994267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.994267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.994267 (E_RNA) where: Base-Base interactions energy: -164.296 where: short stacking energy: -76.931 Base-Backbone interact. energy: -0.209 local terms energy: -108.489424 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -26.569 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -128.020923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.020923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.020923 (E_RNA) where: Base-Base interactions energy: -44.285 where: short stacking energy: -37.349 Base-Backbone interact. energy: -0.200 local terms energy: -83.535395 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -9.282 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: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -129.184942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.184942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.184942 (E_RNA) where: Base-Base interactions energy: -56.208 where: short stacking energy: -53.497 Base-Backbone interact. energy: -0.133 local terms energy: -72.843693 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -5.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -120.177002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.177002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.177002 (E_RNA) where: Base-Base interactions energy: -46.418 where: short stacking energy: -47.175 Base-Backbone interact. energy: 0.586 local terms energy: -74.344799 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -6.785 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: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -106.162423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.162423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.162423 (E_RNA) where: Base-Base interactions energy: -34.264 where: short stacking energy: -32.609 Base-Backbone interact. energy: 0.951 local terms energy: -72.849016 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -5.152 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: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -394.863463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.863463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.863463 (E_RNA) where: Base-Base interactions energy: -267.899 where: short stacking energy: -119.349 Base-Backbone interact. energy: -0.056 local terms energy: -126.907936 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -387.077784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.077784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.077784 (E_RNA) where: Base-Base interactions energy: -257.773 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.647 local terms energy: -128.657761 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -383.220428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.220428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.220428 (E_RNA) where: Base-Base interactions energy: -253.122 where: short stacking energy: -110.802 Base-Backbone interact. energy: -0.133 local terms energy: -129.965325 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -34.957 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: 60 Temperature: 1.050000 Total energy: -341.830499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.830499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.830499 (E_RNA) where: Base-Base interactions energy: -231.068 where: short stacking energy: -102.304 Base-Backbone interact. energy: -0.118 local terms energy: -110.644224 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -346.588839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.588839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.588839 (E_RNA) where: Base-Base interactions energy: -233.329 where: short stacking energy: -96.010 Base-Backbone interact. energy: -2.368 local terms energy: -110.891590 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -29.571 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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -254.856516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.856516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.856516 (E_RNA) where: Base-Base interactions energy: -167.523 where: short stacking energy: -66.772 Base-Backbone interact. energy: -1.509 local terms energy: -85.824624 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -121.869302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.869302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.869302 (E_RNA) where: Base-Base interactions energy: -45.560 where: short stacking energy: -42.833 Base-Backbone interact. energy: -0.182 local terms energy: -76.127758 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -115.844077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.844077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.844077 (E_RNA) where: Base-Base interactions energy: -38.405 where: short stacking energy: -33.013 Base-Backbone interact. energy: -1.332 local terms energy: -76.106901 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -104.083617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.083617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.083617 (E_RNA) where: Base-Base interactions energy: -32.067 where: short stacking energy: -24.025 Base-Backbone interact. energy: -0.390 local terms energy: -71.626267 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -118.244994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.244994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.244994 (E_RNA) where: Base-Base interactions energy: -40.974 where: short stacking energy: -34.554 Base-Backbone interact. energy: 0.387 local terms energy: -77.658017 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -13.006 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: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -397.912438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.912438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.912438 (E_RNA) where: Base-Base interactions energy: -269.132 where: short stacking energy: -115.159 Base-Backbone interact. energy: 0.171 local terms energy: -128.951432 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -384.357321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.357321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.357321 (E_RNA) where: Base-Base interactions energy: -260.805 where: short stacking energy: -118.214 Base-Backbone interact. energy: -0.070 local terms energy: -123.481818 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -382.836161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.836161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.836161 (E_RNA) where: Base-Base interactions energy: -253.531 where: short stacking energy: -114.396 Base-Backbone interact. energy: -0.742 local terms energy: -128.562895 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -330.546081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.546081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.546081 (E_RNA) where: Base-Base interactions energy: -227.694 where: short stacking energy: -87.702 Base-Backbone interact. energy: -0.299 local terms energy: -102.553333 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -27.548 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: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -326.728584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.728584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.728584 (E_RNA) where: Base-Base interactions energy: -218.128 where: short stacking energy: -92.838 Base-Backbone interact. energy: -0.367 local terms energy: -108.233799 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -228.702585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.702585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.702585 (E_RNA) where: Base-Base interactions energy: -142.946 where: short stacking energy: -66.987 Base-Backbone interact. energy: -0.596 local terms energy: -85.160436 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -7.007 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -130.414644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.414644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.414644 (E_RNA) where: Base-Base interactions energy: -44.404 where: short stacking energy: -40.110 Base-Backbone interact. energy: 3.666 local terms energy: -89.675759 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -123.957833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.957833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.957833 (E_RNA) where: Base-Base interactions energy: -58.549 where: short stacking energy: -51.757 Base-Backbone interact. energy: -0.153 local terms energy: -65.255275 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -15.291 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: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -107.666143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.666143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.666143 (E_RNA) where: Base-Base interactions energy: -31.047 where: short stacking energy: -31.047 Base-Backbone interact. energy: -0.390 local terms energy: -76.228469 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -0.902 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: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -112.384495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.384495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.384495 (E_RNA) where: Base-Base interactions energy: -49.638 where: short stacking energy: -38.132 Base-Backbone interact. energy: -0.276 local terms energy: -62.470018 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -393.487724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.487724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.487724 (E_RNA) where: Base-Base interactions energy: -267.454 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.370 local terms energy: -125.663921 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -33.916 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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -389.535732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.535732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.535732 (E_RNA) where: Base-Base interactions energy: -262.100 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.017 local terms energy: -127.418820 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -36.696 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: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -350.683540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.683540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.683540 (E_RNA) where: Base-Base interactions energy: -232.730 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.002 local terms energy: -117.951916 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -376.691064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.691064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.691064 (E_RNA) where: Base-Base interactions energy: -253.193 where: short stacking energy: -110.068 Base-Backbone interact. energy: -0.005 local terms energy: -123.493135 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -352.138149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.138149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.138149 (E_RNA) where: Base-Base interactions energy: -238.843 where: short stacking energy: -100.996 Base-Backbone interact. energy: -0.077 local terms energy: -113.218344 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -30.981 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: 62 Temperature: 1.150000 Total energy: -283.096587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.096587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.096587 (E_RNA) where: Base-Base interactions energy: -180.895 where: short stacking energy: -74.484 Base-Backbone interact. energy: -0.538 local terms energy: -101.662960 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -123.829143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.829143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.829143 (E_RNA) where: Base-Base interactions energy: -50.219 where: short stacking energy: -50.127 Base-Backbone interact. energy: -0.158 local terms energy: -73.452936 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -116.795103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.795103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.795103 (E_RNA) where: Base-Base interactions energy: -48.045 where: short stacking energy: -30.555 Base-Backbone interact. energy: -0.423 local terms energy: -68.326701 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -108.513412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.513412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.513412 (E_RNA) where: Base-Base interactions energy: -29.662 where: short stacking energy: -29.638 Base-Backbone interact. energy: -0.372 local terms energy: -78.479035 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -106.620276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.620276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.620276 (E_RNA) where: Base-Base interactions energy: -42.188 where: short stacking energy: -34.895 Base-Backbone interact. energy: 2.470 local terms energy: -66.902634 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -13.053 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: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -395.590875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.590875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.590875 (E_RNA) where: Base-Base interactions energy: -274.124 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.042 local terms energy: -121.425171 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -31.753 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -395.535882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.535882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.535882 (E_RNA) where: Base-Base interactions energy: -269.270 where: short stacking energy: -119.417 Base-Backbone interact. energy: -0.165 local terms energy: -126.100836 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -348.324741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.324741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.324741 (E_RNA) where: Base-Base interactions energy: -233.450 where: short stacking energy: -105.828 Base-Backbone interact. energy: 0.986 local terms energy: -115.861355 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -343.266164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.266164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.266164 (E_RNA) where: Base-Base interactions energy: -238.213 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.673 local terms energy: -104.380988 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -353.730880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.730880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.730880 (E_RNA) where: Base-Base interactions energy: -244.163 where: short stacking energy: -109.926 Base-Backbone interact. energy: -0.176 local terms energy: -109.391789 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -271.771806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.771806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.771806 (E_RNA) where: Base-Base interactions energy: -186.486 where: short stacking energy: -72.457 Base-Backbone interact. energy: 1.047 local terms energy: -86.331917 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -143.036028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.036028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.036028 (E_RNA) where: Base-Base interactions energy: -55.471 where: short stacking energy: -45.898 Base-Backbone interact. energy: 0.153 local terms energy: -87.717782 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -114.208765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.208765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.208765 (E_RNA) where: Base-Base interactions energy: -44.729 where: short stacking energy: -40.346 Base-Backbone interact. energy: -0.204 local terms energy: -69.275379 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -13.599 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: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -110.528027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.528027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.528027 (E_RNA) where: Base-Base interactions energy: -40.506 where: short stacking energy: -33.921 Base-Backbone interact. energy: 0.744 local terms energy: -70.766059 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -119.247902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.247902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.247902 (E_RNA) where: Base-Base interactions energy: -58.905 where: short stacking energy: -49.955 Base-Backbone interact. energy: 2.205 local terms energy: -62.547986 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -397.180131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.180131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.180131 (E_RNA) where: Base-Base interactions energy: -267.485 where: short stacking energy: -117.806 Base-Backbone interact. energy: -0.291 local terms energy: -129.404409 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -381.782869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.782869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.782869 (E_RNA) where: Base-Base interactions energy: -271.193 where: short stacking energy: -112.639 Base-Backbone interact. energy: -0.012 local terms energy: -110.577993 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -31.129 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: 64 Temperature: 1.000000 Total energy: -344.368552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.368552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.368552 (E_RNA) where: Base-Base interactions energy: -236.345 where: short stacking energy: -86.294 Base-Backbone interact. energy: -0.749 local terms energy: -107.274450 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -333.601398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.601398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.601398 (E_RNA) where: Base-Base interactions energy: -221.433 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.437 local terms energy: -111.731188 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -361.270507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.270507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.270507 (E_RNA) where: Base-Base interactions energy: -252.119 where: short stacking energy: -111.648 Base-Backbone interact. energy: -0.006 local terms energy: -109.145675 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -288.288532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.288532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.288532 (E_RNA) where: Base-Base interactions energy: -190.489 where: short stacking energy: -80.159 Base-Backbone interact. energy: -0.988 local terms energy: -96.811074 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -129.954324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.954324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.954324 (E_RNA) where: Base-Base interactions energy: -59.843 where: short stacking energy: -45.013 Base-Backbone interact. energy: -0.500 local terms energy: -69.611811 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -133.021713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.021713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.021713 (E_RNA) where: Base-Base interactions energy: -54.914 where: short stacking energy: -44.592 Base-Backbone interact. energy: -1.019 local terms energy: -77.089418 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: 2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -132.962311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.962311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.962311 (E_RNA) where: Base-Base interactions energy: -63.980 where: short stacking energy: -45.195 Base-Backbone interact. energy: -0.586 local terms energy: -68.395883 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -4.806 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: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -101.682151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.682151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.682151 (E_RNA) where: Base-Base interactions energy: -36.960 where: short stacking energy: -21.919 Base-Backbone interact. energy: 2.714 local terms energy: -67.436194 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: 4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -396.370125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.370125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.370125 (E_RNA) where: Base-Base interactions energy: -268.118 where: short stacking energy: -120.554 Base-Backbone interact. energy: -1.632 local terms energy: -126.620802 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -38.580 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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -384.717802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.717802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.717802 (E_RNA) where: Base-Base interactions energy: -256.547 where: short stacking energy: -120.625 Base-Backbone interact. energy: -0.402 local terms energy: -127.769254 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -348.776028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.776028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.776028 (E_RNA) where: Base-Base interactions energy: -234.551 where: short stacking energy: -92.049 Base-Backbone interact. energy: -0.482 local terms energy: -113.743409 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -375.685991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.685991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.685991 (E_RNA) where: Base-Base interactions energy: -248.234 where: short stacking energy: -113.160 Base-Backbone interact. energy: -0.341 local terms energy: -127.110626 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -332.826639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.826639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.826639 (E_RNA) where: Base-Base interactions energy: -227.596 where: short stacking energy: -87.219 Base-Backbone interact. energy: -0.148 local terms energy: -105.082783 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -25.967 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: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -285.004255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.004255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.004255 (E_RNA) where: Base-Base interactions energy: -185.192 where: short stacking energy: -81.502 Base-Backbone interact. energy: -1.864 local terms energy: -97.948019 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -120.412821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.412821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.412821 (E_RNA) where: Base-Base interactions energy: -40.081 where: short stacking energy: -38.455 Base-Backbone interact. energy: -0.181 local terms energy: -80.150859 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -17.486 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: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -124.864643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.864643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.864643 (E_RNA) where: Base-Base interactions energy: -49.246 where: short stacking energy: -37.569 Base-Backbone interact. energy: 1.345 local terms energy: -76.963620 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -10.776 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -111.605996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.605996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.605996 (E_RNA) where: Base-Base interactions energy: -46.608 where: short stacking energy: -22.493 Base-Backbone interact. energy: 1.037 local terms energy: -66.035120 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: 6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -105.214824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.214824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.214824 (E_RNA) where: Base-Base interactions energy: -31.763 where: short stacking energy: -31.763 Base-Backbone interact. energy: -0.146 local terms energy: -73.305895 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -388.978182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.978182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.978182 (E_RNA) where: Base-Base interactions energy: -262.875 where: short stacking energy: -120.474 Base-Backbone interact. energy: -0.615 local terms energy: -125.488106 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -381.396006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.396006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.396006 (E_RNA) where: Base-Base interactions energy: -256.155 where: short stacking energy: -111.279 Base-Backbone interact. energy: -0.042 local terms energy: -125.198635 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -32.089 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: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -376.434007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.434007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.434007 (E_RNA) where: Base-Base interactions energy: -252.637 where: short stacking energy: -109.526 Base-Backbone interact. energy: -0.185 local terms energy: -123.611618 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -331.902156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.902156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.902156 (E_RNA) where: Base-Base interactions energy: -219.972 where: short stacking energy: -94.644 Base-Backbone interact. energy: -1.468 local terms energy: -110.462601 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -28.095 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -343.201334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.201334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.201334 (E_RNA) where: Base-Base interactions energy: -236.731 where: short stacking energy: -93.888 Base-Backbone interact. energy: -0.872 local terms energy: -105.598750 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -264.551860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.551860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.551860 (E_RNA) where: Base-Base interactions energy: -177.920 where: short stacking energy: -73.768 Base-Backbone interact. energy: -1.330 local terms energy: -85.301881 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -134.081822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.081822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.081822 (E_RNA) where: Base-Base interactions energy: -62.716 where: short stacking energy: -44.785 Base-Backbone interact. energy: 3.443 local terms energy: -74.808752 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -117.752892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.752892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.752892 (E_RNA) where: Base-Base interactions energy: -52.370 where: short stacking energy: -45.816 Base-Backbone interact. energy: -0.063 local terms energy: -65.320522 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -119.060564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.060564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.060564 (E_RNA) where: Base-Base interactions energy: -45.598 where: short stacking energy: -35.811 Base-Backbone interact. energy: -0.292 local terms energy: -73.170000 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -105.128034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.128034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.128034 (E_RNA) where: Base-Base interactions energy: -42.685 where: short stacking energy: -40.954 Base-Backbone interact. energy: -0.866 local terms energy: -61.576810 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -390.862509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.862509 (E_RNA) where: Base-Base interactions energy: -263.379 where: short stacking energy: -122.288 Base-Backbone interact. energy: -0.017 local terms energy: -127.466906 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -38.399 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: 67 Temperature: 0.950000 Total energy: -395.597002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.597002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.597002 (E_RNA) where: Base-Base interactions energy: -269.553 where: short stacking energy: -126.297 Base-Backbone interact. energy: -0.797 local terms energy: -125.246945 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -384.181455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.181455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.181455 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -112.204 Base-Backbone interact. energy: -0.179 local terms energy: -121.112905 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -355.225681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.225681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.225681 (E_RNA) where: Base-Base interactions energy: -243.049 where: short stacking energy: -105.634 Base-Backbone interact. energy: -0.097 local terms energy: -112.078738 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -28.822 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: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -334.023858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.023858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.023858 (E_RNA) where: Base-Base interactions energy: -223.218 where: short stacking energy: -88.072 Base-Backbone interact. energy: -1.599 local terms energy: -109.207717 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -311.654518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.654518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.654518 (E_RNA) where: Base-Base interactions energy: -214.738 where: short stacking energy: -92.055 Base-Backbone interact. energy: -1.120 local terms energy: -95.796210 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -135.361657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.361657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.361657 (E_RNA) where: Base-Base interactions energy: -57.214 where: short stacking energy: -53.957 Base-Backbone interact. energy: -0.208 local terms energy: -77.940532 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -114.192419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.192419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.192419 (E_RNA) where: Base-Base interactions energy: -35.853 where: short stacking energy: -33.263 Base-Backbone interact. energy: -0.343 local terms energy: -77.996636 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -2.361 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: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -117.042916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.042916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.042916 (E_RNA) where: Base-Base interactions energy: -40.162 where: short stacking energy: -39.695 Base-Backbone interact. energy: -0.468 local terms energy: -76.412793 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -14.719 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: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -97.166267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.166267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.166267 (E_RNA) where: Base-Base interactions energy: -36.987 where: short stacking energy: -34.869 Base-Backbone interact. energy: -0.311 local terms energy: -59.868687 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: 1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -392.211296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.211296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.211296 (E_RNA) where: Base-Base interactions energy: -269.482 where: short stacking energy: -116.522 Base-Backbone interact. energy: -0.021 local terms energy: -122.708891 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -34.164 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: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -381.908522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.908522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.908522 (E_RNA) where: Base-Base interactions energy: -257.196 where: short stacking energy: -113.375 Base-Backbone interact. energy: -0.015 local terms energy: -124.697544 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -357.386523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.386523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.386523 (E_RNA) where: Base-Base interactions energy: -244.191 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.619 local terms energy: -112.577172 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -377.552310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.552310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.552310 (E_RNA) where: Base-Base interactions energy: -258.078 where: short stacking energy: -110.857 Base-Backbone interact. energy: 0.306 local terms energy: -119.780458 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -36.167 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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -320.883567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.883567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.883567 (E_RNA) where: Base-Base interactions energy: -218.667 where: short stacking energy: -92.405 Base-Backbone interact. energy: -0.914 local terms energy: -101.302753 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -338.487390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.487390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.487390 (E_RNA) where: Base-Base interactions energy: -234.817 where: short stacking energy: -88.917 Base-Backbone interact. energy: -0.437 local terms energy: -103.232637 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -122.132885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.132885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.132885 (E_RNA) where: Base-Base interactions energy: -41.389 where: short stacking energy: -41.389 Base-Backbone interact. energy: -0.311 local terms energy: -80.432767 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -129.607837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.607837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.607837 (E_RNA) where: Base-Base interactions energy: -43.103 where: short stacking energy: -40.876 Base-Backbone interact. energy: -0.484 local terms energy: -86.020625 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -10.967 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: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -111.466346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.466346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.466346 (E_RNA) where: Base-Base interactions energy: -37.268 where: short stacking energy: -32.748 Base-Backbone interact. energy: -1.362 local terms energy: -72.836549 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -104.551637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.551637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.551637 (E_RNA) where: Base-Base interactions energy: -32.520 where: short stacking energy: -32.380 Base-Backbone interact. energy: -0.426 local terms energy: -71.605580 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -391.289612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.289612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.289612 (E_RNA) where: Base-Base interactions energy: -266.300 where: short stacking energy: -121.617 Base-Backbone interact. energy: -0.053 local terms energy: -124.937035 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -365.681003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.681003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.681003 (E_RNA) where: Base-Base interactions energy: -259.681 where: short stacking energy: -107.857 Base-Backbone interact. energy: -0.552 local terms energy: -105.447829 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -26.665 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: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -382.169397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.169397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.169397 (E_RNA) where: Base-Base interactions energy: -262.445 where: short stacking energy: -110.531 Base-Backbone interact. energy: 1.172 local terms energy: -120.896754 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -383.172639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.172639 (E_RNA) where: Base-Base interactions energy: -254.430 where: short stacking energy: -112.608 Base-Backbone interact. energy: -2.139 local terms energy: -126.603804 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -315.142194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.142194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.142194 (E_RNA) where: Base-Base interactions energy: -220.453 where: short stacking energy: -82.601 Base-Backbone interact. energy: -0.535 local terms energy: -94.153933 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -342.891850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.891850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.891850 (E_RNA) where: Base-Base interactions energy: -236.499 where: short stacking energy: -102.590 Base-Backbone interact. energy: -0.269 local terms energy: -106.123514 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -135.246483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.246483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.246483 (E_RNA) where: Base-Base interactions energy: -55.515 where: short stacking energy: -45.363 Base-Backbone interact. energy: -0.371 local terms energy: -79.359856 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -130.441959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.441959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.441959 (E_RNA) where: Base-Base interactions energy: -50.597 where: short stacking energy: -43.226 Base-Backbone interact. energy: -0.180 local terms energy: -79.665248 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -10.682 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: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -119.399717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.399717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.399717 (E_RNA) where: Base-Base interactions energy: -39.757 where: short stacking energy: -32.661 Base-Backbone interact. energy: -0.906 local terms energy: -78.736480 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -6.587 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: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -108.076518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.076518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.076518 (E_RNA) where: Base-Base interactions energy: -34.191 where: short stacking energy: -34.191 Base-Backbone interact. energy: -0.756 local terms energy: -73.129336 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -1.036 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: 70 Temperature: 0.900000 Total energy: -366.005115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.005115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.005115 (E_RNA) where: Base-Base interactions energy: -249.000 where: short stacking energy: -97.217 Base-Backbone interact. energy: 0.312 local terms energy: -117.317540 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -30.044 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: 70 Temperature: 0.950000 Total energy: -407.740805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.740805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.740805 (E_RNA) where: Base-Base interactions energy: -281.446 where: short stacking energy: -124.024 Base-Backbone interact. energy: -0.006 local terms energy: -126.288355 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -372.359315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.359315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.359315 (E_RNA) where: Base-Base interactions energy: -254.356 where: short stacking energy: -113.881 Base-Backbone interact. energy: -0.028 local terms energy: -117.975483 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -370.452114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.452114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.452114 (E_RNA) where: Base-Base interactions energy: -247.069 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.064 local terms energy: -123.319757 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -336.714044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.714044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.714044 (E_RNA) where: Base-Base interactions energy: -232.261 where: short stacking energy: -84.687 Base-Backbone interact. energy: -0.133 local terms energy: -104.320145 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -14.568 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -309.757420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.757420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.757420 (E_RNA) where: Base-Base interactions energy: -215.130 where: short stacking energy: -84.769 Base-Backbone interact. energy: -0.467 local terms energy: -94.160641 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -130.515125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.515125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.515125 (E_RNA) where: Base-Base interactions energy: -53.047 where: short stacking energy: -43.368 Base-Backbone interact. energy: 1.098 local terms energy: -78.565939 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -114.073966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.073966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.073966 (E_RNA) where: Base-Base interactions energy: -32.847 where: short stacking energy: -31.770 Base-Backbone interact. energy: 1.598 local terms energy: -82.825337 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -16.253 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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -134.635607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.635607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.635607 (E_RNA) where: Base-Base interactions energy: -52.531 where: short stacking energy: -32.473 Base-Backbone interact. energy: -0.842 local terms energy: -81.262731 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -99.258084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.258084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.258084 (E_RNA) where: Base-Base interactions energy: -25.347 where: short stacking energy: -25.347 Base-Backbone interact. energy: 0.805 local terms energy: -74.715601 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: 2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -378.381847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.381847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.381847 (E_RNA) where: Base-Base interactions energy: -258.393 where: short stacking energy: -108.190 Base-Backbone interact. energy: -0.042 local terms energy: -119.946693 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -384.666013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.666013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.666013 (E_RNA) where: Base-Base interactions energy: -260.039 where: short stacking energy: -118.962 Base-Backbone interact. energy: -0.791 local terms energy: -123.836574 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -384.270750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.270750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.270750 (E_RNA) where: Base-Base interactions energy: -261.309 where: short stacking energy: -113.838 Base-Backbone interact. energy: -0.044 local terms energy: -122.918508 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -379.378026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.378026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.378026 (E_RNA) where: Base-Base interactions energy: -256.865 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.134 local terms energy: -122.379755 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -340.322056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.322056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.322056 (E_RNA) where: Base-Base interactions energy: -231.938 where: short stacking energy: -107.946 Base-Backbone interact. energy: -0.465 local terms energy: -107.918247 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -275.469369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.469369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.469369 (E_RNA) where: Base-Base interactions energy: -179.547 where: short stacking energy: -77.165 Base-Backbone interact. energy: -0.303 local terms energy: -95.620172 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -11.287 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -127.157343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.157343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.157343 (E_RNA) where: Base-Base interactions energy: -42.659 where: short stacking energy: -37.023 Base-Backbone interact. energy: -0.204 local terms energy: -84.293803 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -127.357106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.357106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.357106 (E_RNA) where: Base-Base interactions energy: -52.567 where: short stacking energy: -40.058 Base-Backbone interact. energy: -0.247 local terms energy: -74.543256 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -113.645256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.645256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.645256 (E_RNA) where: Base-Base interactions energy: -36.489 where: short stacking energy: -32.141 Base-Backbone interact. energy: -0.502 local terms energy: -76.654749 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -15.269 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -113.434274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.434274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.434274 (E_RNA) where: Base-Base interactions energy: -38.496 where: short stacking energy: -19.373 Base-Backbone interact. energy: -0.089 local terms energy: -74.849786 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: 1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -394.259232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.259232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.259232 (E_RNA) where: Base-Base interactions energy: -267.182 where: short stacking energy: -123.346 Base-Backbone interact. energy: -0.043 local terms energy: -127.034805 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -363.841124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.841124 (E_RNA) where: Base-Base interactions energy: -251.761 where: short stacking energy: -106.621 Base-Backbone interact. energy: -0.028 local terms energy: -112.052122 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -375.774583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.774583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.774583 (E_RNA) where: Base-Base interactions energy: -256.716 where: short stacking energy: -118.624 Base-Backbone interact. energy: 0.665 local terms energy: -119.724221 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -380.911138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.911138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.911138 (E_RNA) where: Base-Base interactions energy: -269.944 where: short stacking energy: -116.526 Base-Backbone interact. energy: -0.014 local terms energy: -110.953275 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -35.090 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -341.073504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.073504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.073504 (E_RNA) where: Base-Base interactions energy: -225.430 where: short stacking energy: -83.372 Base-Backbone interact. energy: 0.694 local terms energy: -116.338025 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -322.442652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.442652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.442652 (E_RNA) where: Base-Base interactions energy: -214.312 where: short stacking energy: -80.921 Base-Backbone interact. energy: -0.680 local terms energy: -107.451119 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -29.469 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: -154.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.777296 (E_RNA) where: Base-Base interactions energy: -69.945 where: short stacking energy: -67.762 Base-Backbone interact. energy: -0.093 local terms energy: -84.739361 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -9.378 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -125.172252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.172252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.172252 (E_RNA) where: Base-Base interactions energy: -51.470 where: short stacking energy: -50.129 Base-Backbone interact. energy: -0.256 local terms energy: -73.446376 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -122.723218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.723218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.723218 (E_RNA) where: Base-Base interactions energy: -52.574 where: short stacking energy: -48.473 Base-Backbone interact. energy: -0.228 local terms energy: -69.920546 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -105.105542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.105542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.105542 (E_RNA) where: Base-Base interactions energy: -49.903 where: short stacking energy: -30.139 Base-Backbone interact. energy: -0.091 local terms energy: -55.111915 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: 1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -396.178447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.178447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.178447 (E_RNA) where: Base-Base interactions energy: -273.998 where: short stacking energy: -123.856 Base-Backbone interact. energy: -0.002 local terms energy: -122.178546 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -386.760787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.760787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.760787 (E_RNA) where: Base-Base interactions energy: -261.100 where: short stacking energy: -124.313 Base-Backbone interact. energy: -0.107 local terms energy: -125.553972 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -361.907678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.907678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.907678 (E_RNA) where: Base-Base interactions energy: -249.132 where: short stacking energy: -92.828 Base-Backbone interact. energy: -0.117 local terms energy: -112.659125 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -27.825 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -348.965386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.965386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.965386 (E_RNA) where: Base-Base interactions energy: -243.078 where: short stacking energy: -105.252 Base-Backbone interact. energy: -0.058 local terms energy: -105.829965 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -30.887 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -315.467017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.467017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.467017 (E_RNA) where: Base-Base interactions energy: -219.029 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.437 local terms energy: -96.000633 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -341.118711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.118711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.118711 (E_RNA) where: Base-Base interactions energy: -238.091 where: short stacking energy: -93.044 Base-Backbone interact. energy: 0.202 local terms energy: -103.229570 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -29.251 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: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -134.899365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.899365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.899365 (E_RNA) where: Base-Base interactions energy: -53.363 where: short stacking energy: -53.363 Base-Backbone interact. energy: -0.099 local terms energy: -81.436688 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -9.292 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: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -124.476681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.476681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.476681 (E_RNA) where: Base-Base interactions energy: -55.866 where: short stacking energy: -48.276 Base-Backbone interact. energy: 0.752 local terms energy: -69.363115 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -118.163836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.163836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.163836 (E_RNA) where: Base-Base interactions energy: -49.499 where: short stacking energy: -30.593 Base-Backbone interact. energy: 1.122 local terms energy: -69.786726 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -0.271 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: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -115.872820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.872820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.872820 (E_RNA) where: Base-Base interactions energy: -44.010 where: short stacking energy: -33.592 Base-Backbone interact. energy: -0.335 local terms energy: -71.528112 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -392.022736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.022736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.022736 (E_RNA) where: Base-Base interactions energy: -265.504 where: short stacking energy: -116.884 Base-Backbone interact. energy: -0.307 local terms energy: -126.211590 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -36.513 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: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -384.619521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.619521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.619521 (E_RNA) where: Base-Base interactions energy: -258.817 where: short stacking energy: -121.247 Base-Backbone interact. energy: -0.043 local terms energy: -125.758797 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -379.877241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.877241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.877241 (E_RNA) where: Base-Base interactions energy: -250.456 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.019 local terms energy: -129.401590 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -38.249 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: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -348.022548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.022548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.022548 (E_RNA) where: Base-Base interactions energy: -231.621 where: short stacking energy: -99.809 Base-Backbone interact. energy: -0.036 local terms energy: -116.365585 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -327.692701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.692701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.692701 (E_RNA) where: Base-Base interactions energy: -227.854 where: short stacking energy: -89.754 Base-Backbone interact. energy: -0.271 local terms energy: -99.567881 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -307.066597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.066597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.066597 (E_RNA) where: Base-Base interactions energy: -198.501 where: short stacking energy: -85.236 Base-Backbone interact. energy: -0.320 local terms energy: -108.245493 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -23.809 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: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -137.167804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.167804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.167804 (E_RNA) where: Base-Base interactions energy: -65.925 where: short stacking energy: -47.202 Base-Backbone interact. energy: -0.329 local terms energy: -70.913789 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -119.903606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.903606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.903606 (E_RNA) where: Base-Base interactions energy: -41.933 where: short stacking energy: -34.419 Base-Backbone interact. energy: -0.606 local terms energy: -77.364311 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -128.808146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.808146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.808146 (E_RNA) where: Base-Base interactions energy: -50.001 where: short stacking energy: -45.921 Base-Backbone interact. energy: -0.773 local terms energy: -78.034383 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -8.810 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: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -105.401597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.401597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.401597 (E_RNA) where: Base-Base interactions energy: -33.181 where: short stacking energy: -32.947 Base-Backbone interact. energy: -0.309 local terms energy: -71.911539 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: 1.713 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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -402.341887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.341887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.341887 (E_RNA) where: Base-Base interactions energy: -274.009 where: short stacking energy: -123.571 Base-Backbone interact. energy: -0.328 local terms energy: -128.004595 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -38.553 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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -381.143329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.143329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.143329 (E_RNA) where: Base-Base interactions energy: -250.829 where: short stacking energy: -107.806 Base-Backbone interact. energy: -0.123 local terms energy: -130.190984 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -373.906766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.906766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.906766 (E_RNA) where: Base-Base interactions energy: -252.440 where: short stacking energy: -112.165 Base-Backbone interact. energy: -0.002 local terms energy: -121.464495 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -333.899739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.899739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.899739 (E_RNA) where: Base-Base interactions energy: -229.991 where: short stacking energy: -101.008 Base-Backbone interact. energy: -0.053 local terms energy: -103.855789 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -329.970047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.970047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.970047 (E_RNA) where: Base-Base interactions energy: -220.697 where: short stacking energy: -96.070 Base-Backbone interact. energy: -0.182 local terms energy: -109.091126 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -312.604680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.604680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.604680 (E_RNA) where: Base-Base interactions energy: -206.426 where: short stacking energy: -86.026 Base-Backbone interact. energy: -0.713 local terms energy: -105.465698 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -129.485154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.485154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.485154 (E_RNA) where: Base-Base interactions energy: -58.387 where: short stacking energy: -42.033 Base-Backbone interact. energy: -0.161 local terms energy: -70.937001 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -119.963024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.963024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.963024 (E_RNA) where: Base-Base interactions energy: -70.558 where: short stacking energy: -45.154 Base-Backbone interact. energy: 0.290 local terms energy: -49.694265 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: 2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -105.967011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.967011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.967011 (E_RNA) where: Base-Base interactions energy: -37.130 where: short stacking energy: -34.834 Base-Backbone interact. energy: 0.969 local terms energy: -69.805863 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -99.093988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.093988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.093988 (E_RNA) where: Base-Base interactions energy: -29.615 where: short stacking energy: -24.774 Base-Backbone interact. energy: -0.375 local terms energy: -69.104428 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: 6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -396.246953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.246953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.246953 (E_RNA) where: Base-Base interactions energy: -267.527 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.724 local terms energy: -127.996575 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -381.770891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.770891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.770891 (E_RNA) where: Base-Base interactions energy: -262.380 where: short stacking energy: -112.904 Base-Backbone interact. energy: -0.029 local terms energy: -119.362216 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -34.372 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: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -370.311631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.311631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.311631 (E_RNA) where: Base-Base interactions energy: -253.844 where: short stacking energy: -112.384 Base-Backbone interact. energy: -0.273 local terms energy: -116.194395 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -349.081654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.081654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.081654 (E_RNA) where: Base-Base interactions energy: -236.771 where: short stacking energy: -106.265 Base-Backbone interact. energy: -0.351 local terms energy: -111.959461 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -32.842 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: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -314.695783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.695783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.695783 (E_RNA) where: Base-Base interactions energy: -200.118 where: short stacking energy: -95.437 Base-Backbone interact. energy: -0.539 local terms energy: -114.038879 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -336.094932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.094932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.094932 (E_RNA) where: Base-Base interactions energy: -220.853 where: short stacking energy: -98.279 Base-Backbone interact. energy: -0.008 local terms energy: -115.234771 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -29.925 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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -135.045624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.045624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.045624 (E_RNA) where: Base-Base interactions energy: -66.406 where: short stacking energy: -45.416 Base-Backbone interact. energy: 1.975 local terms energy: -70.614394 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -114.794823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.794823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.794823 (E_RNA) where: Base-Base interactions energy: -42.170 where: short stacking energy: -31.082 Base-Backbone interact. energy: -0.249 local terms energy: -72.376387 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: 1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -128.947908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.947908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.947908 (E_RNA) where: Base-Base interactions energy: -51.840 where: short stacking energy: -31.785 Base-Backbone interact. energy: -0.240 local terms energy: -76.868443 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -112.559915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.559915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.559915 (E_RNA) where: Base-Base interactions energy: -37.068 where: short stacking energy: -32.045 Base-Backbone interact. energy: -0.172 local terms energy: -75.319277 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -11.043 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: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -396.882561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.882561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.882561 (E_RNA) where: Base-Base interactions energy: -269.486 where: short stacking energy: -122.939 Base-Backbone interact. energy: -2.244 local terms energy: -125.152669 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -388.176619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.176619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.176619 (E_RNA) where: Base-Base interactions energy: -257.128 where: short stacking energy: -114.031 Base-Backbone interact. energy: -1.722 local terms energy: -129.327324 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -378.982434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.982434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.982434 (E_RNA) where: Base-Base interactions energy: -248.085 where: short stacking energy: -110.485 Base-Backbone interact. energy: -0.638 local terms energy: -130.259908 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -337.280993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.280993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.280993 (E_RNA) where: Base-Base interactions energy: -218.596 where: short stacking energy: -91.234 Base-Backbone interact. energy: -0.042 local terms energy: -118.642904 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -30.210 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: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -329.958732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.958732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.958732 (E_RNA) where: Base-Base interactions energy: -226.600 where: short stacking energy: -91.991 Base-Backbone interact. energy: -0.315 local terms energy: -103.043817 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -25.886 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: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -331.633013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.633013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.633013 (E_RNA) where: Base-Base interactions energy: -222.682 where: short stacking energy: -91.126 Base-Backbone interact. energy: -0.085 local terms energy: -108.865731 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -23.910 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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -139.070903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.070903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.070903 (E_RNA) where: Base-Base interactions energy: -57.497 where: short stacking energy: -46.106 Base-Backbone interact. energy: 0.067 local terms energy: -81.640915 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -134.530176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.530176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.530176 (E_RNA) where: Base-Base interactions energy: -61.312 where: short stacking energy: -46.336 Base-Backbone interact. energy: -0.193 local terms energy: -73.024582 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -103.310348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.310348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.310348 (E_RNA) where: Base-Base interactions energy: -40.732 where: short stacking energy: -36.259 Base-Backbone interact. energy: 1.459 local terms energy: -64.037258 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -118.917249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.917249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.917249 (E_RNA) where: Base-Base interactions energy: -46.458 where: short stacking energy: -44.027 Base-Backbone interact. energy: -0.348 local terms energy: -72.111813 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -2.893 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: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -389.857464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.857464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.857464 (E_RNA) where: Base-Base interactions energy: -266.430 where: short stacking energy: -122.130 Base-Backbone interact. energy: -0.779 local terms energy: -122.648045 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -34.069 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: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -396.041765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.041765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.041765 (E_RNA) where: Base-Base interactions energy: -264.997 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.041 local terms energy: -131.003583 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -387.648195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.648195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.648195 (E_RNA) where: Base-Base interactions energy: -262.572 where: short stacking energy: -123.240 Base-Backbone interact. energy: -0.201 local terms energy: -124.875382 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -36.928 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -338.824111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.824111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.824111 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.183 local terms energy: -108.683183 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -330.299343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.299343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.299343 (E_RNA) where: Base-Base interactions energy: -239.628 where: short stacking energy: -91.766 Base-Backbone interact. energy: -0.121 local terms energy: -90.550922 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -22.799 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: 78 Temperature: 1.150000 Total energy: -331.248885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.248885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.248885 (E_RNA) where: Base-Base interactions energy: -227.202 where: short stacking energy: -90.867 Base-Backbone interact. energy: -0.161 local terms energy: -103.885701 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -163.416529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.416529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.416529 (E_RNA) where: Base-Base interactions energy: -81.351 where: short stacking energy: -38.936 Base-Backbone interact. energy: -0.992 local terms energy: -81.073354 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -109.750329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.750329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.750329 (E_RNA) where: Base-Base interactions energy: -40.739 where: short stacking energy: -36.592 Base-Backbone interact. energy: 1.167 local terms energy: -70.177775 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: 1.135 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -106.011981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.011981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.011981 (E_RNA) where: Base-Base interactions energy: -32.764 where: short stacking energy: -32.764 Base-Backbone interact. energy: -1.455 local terms energy: -71.793045 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -129.032230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.032230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.032230 (E_RNA) where: Base-Base interactions energy: -56.845 where: short stacking energy: -32.571 Base-Backbone interact. energy: -0.604 local terms energy: -71.583597 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -392.820958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.820958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.820958 (E_RNA) where: Base-Base interactions energy: -265.457 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.060 local terms energy: -127.303708 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -37.304 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -389.991930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.991930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.991930 (E_RNA) where: Base-Base interactions energy: -262.091 where: short stacking energy: -117.851 Base-Backbone interact. energy: -0.078 local terms energy: -127.822106 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -37.046 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: 79 Temperature: 1.000000 Total energy: -383.657401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.657401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.657401 (E_RNA) where: Base-Base interactions energy: -256.231 where: short stacking energy: -122.249 Base-Backbone interact. energy: 1.169 local terms energy: -128.595173 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -338.349566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.349566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.349566 (E_RNA) where: Base-Base interactions energy: -222.760 where: short stacking energy: -100.292 Base-Backbone interact. energy: -0.090 local terms energy: -115.500091 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -30.493 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: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -328.608106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.608106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.608106 (E_RNA) where: Base-Base interactions energy: -228.233 where: short stacking energy: -94.516 Base-Backbone interact. energy: -0.192 local terms energy: -100.182976 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -24.187 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: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -313.929599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.929599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.929599 (E_RNA) where: Base-Base interactions energy: -213.962 where: short stacking energy: -79.704 Base-Backbone interact. energy: -0.656 local terms energy: -99.311811 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -137.668889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.668889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.668889 (E_RNA) where: Base-Base interactions energy: -52.705 where: short stacking energy: -47.721 Base-Backbone interact. energy: 1.541 local terms energy: -86.505040 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -124.516630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.516630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.516630 (E_RNA) where: Base-Base interactions energy: -56.591 where: short stacking energy: -34.609 Base-Backbone interact. energy: -0.218 local terms energy: -67.706989 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -120.983142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.983142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.983142 (E_RNA) where: Base-Base interactions energy: -52.475 where: short stacking energy: -42.470 Base-Backbone interact. energy: -0.142 local terms energy: -68.365546 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -107.996059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.996059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.996059 (E_RNA) where: Base-Base interactions energy: -37.700 where: short stacking energy: -31.421 Base-Backbone interact. energy: -0.172 local terms energy: -70.124225 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -393.907922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.907922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.907922 (E_RNA) where: Base-Base interactions energy: -264.868 where: short stacking energy: -118.442 Base-Backbone interact. energy: -0.248 local terms energy: -128.792147 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -384.717467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.717467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.717467 (E_RNA) where: Base-Base interactions energy: -255.441 where: short stacking energy: -110.054 Base-Backbone interact. energy: -0.001 local terms energy: -129.275837 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -386.285934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.285934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.285934 (E_RNA) where: Base-Base interactions energy: -264.272 where: short stacking energy: -123.869 Base-Backbone interact. energy: -0.791 local terms energy: -121.222826 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -35.783 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -348.377907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.377907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.377907 (E_RNA) where: Base-Base interactions energy: -234.263 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.080 local terms energy: -114.034830 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -338.906955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.906955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.906955 (E_RNA) where: Base-Base interactions energy: -218.983 where: short stacking energy: -82.108 Base-Backbone interact. energy: -0.703 local terms energy: -119.221494 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -309.800160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.800160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.800160 (E_RNA) where: Base-Base interactions energy: -199.530 where: short stacking energy: -93.613 Base-Backbone interact. energy: 0.040 local terms energy: -110.310383 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -158.705432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.705432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.705432 (E_RNA) where: Base-Base interactions energy: -83.053 where: short stacking energy: -42.547 Base-Backbone interact. energy: -0.203 local terms energy: -75.450157 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -142.849146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.849146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.849146 (E_RNA) where: Base-Base interactions energy: -56.204 where: short stacking energy: -41.990 Base-Backbone interact. energy: 0.667 local terms energy: -87.312162 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -123.348169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.348169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.348169 (E_RNA) where: Base-Base interactions energy: -37.660 where: short stacking energy: -24.051 Base-Backbone interact. energy: -0.647 local terms energy: -85.041755 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -17.653 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: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -111.045840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.045840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.045840 (E_RNA) where: Base-Base interactions energy: -48.569 where: short stacking energy: -27.558 Base-Backbone interact. energy: 0.666 local terms energy: -63.142994 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -11.969 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -389.048341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.048341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.048341 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -117.489 Base-Backbone interact. energy: -0.098 local terms energy: -120.648155 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -384.692949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.692949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.692949 (E_RNA) where: Base-Base interactions energy: -262.697 where: short stacking energy: -118.082 Base-Backbone interact. energy: -1.291 local terms energy: -120.705226 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -38.213 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -372.317170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.317170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.317170 (E_RNA) where: Base-Base interactions energy: -252.460 where: short stacking energy: -111.929 Base-Backbone interact. energy: -0.196 local terms energy: -119.660554 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -342.253498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.253498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.253498 (E_RNA) where: Base-Base interactions energy: -234.814 where: short stacking energy: -95.003 Base-Backbone interact. energy: -0.732 local terms energy: -106.707804 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -25.930 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -332.113392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.113392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.113392 (E_RNA) where: Base-Base interactions energy: -238.740 where: short stacking energy: -93.841 Base-Backbone interact. energy: 0.411 local terms energy: -93.784731 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -309.609760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.609760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.609760 (E_RNA) where: Base-Base interactions energy: -198.658 where: short stacking energy: -93.997 Base-Backbone interact. energy: -0.401 local terms energy: -110.550442 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -141.418630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.418630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.418630 (E_RNA) where: Base-Base interactions energy: -63.670 where: short stacking energy: -39.611 Base-Backbone interact. energy: 2.344 local terms energy: -80.092563 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -6.591 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: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -117.778680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.778680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.778680 (E_RNA) where: Base-Base interactions energy: -47.039 where: short stacking energy: -42.954 Base-Backbone interact. energy: -1.294 local terms energy: -69.445555 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -12.697 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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -117.699556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.699556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.699556 (E_RNA) where: Base-Base interactions energy: -53.173 where: short stacking energy: -40.139 Base-Backbone interact. energy: -0.534 local terms energy: -63.992495 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -116.919375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.919375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.919375 (E_RNA) where: Base-Base interactions energy: -43.199 where: short stacking energy: -39.473 Base-Backbone interact. energy: -0.277 local terms energy: -73.443519 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -394.998194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.998194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.998194 (E_RNA) where: Base-Base interactions energy: -271.393 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.159 local terms energy: -123.446170 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -40.347 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -392.471881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.471881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.471881 (E_RNA) where: Base-Base interactions energy: -260.292 where: short stacking energy: -114.168 Base-Backbone interact. energy: -0.328 local terms energy: -131.851844 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -36.284 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -372.982228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.982228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.982228 (E_RNA) where: Base-Base interactions energy: -242.792 where: short stacking energy: -110.566 Base-Backbone interact. energy: -0.131 local terms energy: -130.060057 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -336.899344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.899344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.899344 (E_RNA) where: Base-Base interactions energy: -231.706 where: short stacking energy: -101.765 Base-Backbone interact. energy: -0.040 local terms energy: -105.152975 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -316.915879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.915879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.915879 (E_RNA) where: Base-Base interactions energy: -214.683 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.146 local terms energy: -102.087288 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -331.401471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.401471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.401471 (E_RNA) where: Base-Base interactions energy: -217.179 where: short stacking energy: -89.803 Base-Backbone interact. energy: -0.306 local terms energy: -113.916401 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -138.152987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.152987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.152987 (E_RNA) where: Base-Base interactions energy: -61.662 where: short stacking energy: -47.921 Base-Backbone interact. energy: -0.167 local terms energy: -76.324107 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -117.583752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.583752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.583752 (E_RNA) where: Base-Base interactions energy: -40.687 where: short stacking energy: -40.079 Base-Backbone interact. energy: 0.753 local terms energy: -77.649653 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -120.120119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.120119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.120119 (E_RNA) where: Base-Base interactions energy: -46.878 where: short stacking energy: -42.313 Base-Backbone interact. energy: -0.386 local terms energy: -72.856952 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -108.245129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.245129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.245129 (E_RNA) where: Base-Base interactions energy: -36.372 where: short stacking energy: -37.272 Base-Backbone interact. energy: 1.960 local terms energy: -73.833112 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -9.616 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: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -384.288965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.288965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.288965 (E_RNA) where: Base-Base interactions energy: -251.689 where: short stacking energy: -110.468 Base-Backbone interact. energy: -0.294 local terms energy: -132.306685 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -384.460922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.460922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.460922 (E_RNA) where: Base-Base interactions energy: -277.903 where: short stacking energy: -125.727 Base-Backbone interact. energy: -0.001 local terms energy: -106.556808 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -379.389323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.389323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.389323 (E_RNA) where: Base-Base interactions energy: -267.316 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.342 local terms energy: -111.731622 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -340.489393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.489393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.489393 (E_RNA) where: Base-Base interactions energy: -235.022 where: short stacking energy: -93.982 Base-Backbone interact. energy: -1.257 local terms energy: -104.209939 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -24.331 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: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -331.826236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.826236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.826236 (E_RNA) where: Base-Base interactions energy: -210.679 where: short stacking energy: -92.851 Base-Backbone interact. energy: -0.007 local terms energy: -121.140477 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -33.825 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: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -316.317673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.317673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.317673 (E_RNA) where: Base-Base interactions energy: -218.521 where: short stacking energy: -90.473 Base-Backbone interact. energy: -0.239 local terms energy: -97.557226 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -21.850 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: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -168.973852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.973852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.973852 (E_RNA) where: Base-Base interactions energy: -85.708 where: short stacking energy: -41.108 Base-Backbone interact. energy: -0.361 local terms energy: -82.905047 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -125.236487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.236487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.236487 (E_RNA) where: Base-Base interactions energy: -52.387 where: short stacking energy: -52.275 Base-Backbone interact. energy: -0.359 local terms energy: -72.489695 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -14.279 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: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -112.192682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.192682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.192682 (E_RNA) where: Base-Base interactions energy: -43.966 where: short stacking energy: -37.994 Base-Backbone interact. energy: -0.259 local terms energy: -67.967291 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -96.744497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.744497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.744497 (E_RNA) where: Base-Base interactions energy: -38.122 where: short stacking energy: -29.138 Base-Backbone interact. energy: 0.736 local terms energy: -59.358557 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: 2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -382.014746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.014746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.014746 (E_RNA) where: Base-Base interactions energy: -253.087 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.003 local terms energy: -128.925462 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -32.181 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: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -387.042030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.042030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.042030 (E_RNA) where: Base-Base interactions energy: -261.336 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.975 local terms energy: -124.731584 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -37.115 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -371.463996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.463996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.463996 (E_RNA) where: Base-Base interactions energy: -252.204 where: short stacking energy: -111.125 Base-Backbone interact. energy: 1.805 local terms energy: -121.064374 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -32.233 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: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -345.831088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.831088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.831088 (E_RNA) where: Base-Base interactions energy: -242.366 where: short stacking energy: -98.012 Base-Backbone interact. energy: -0.792 local terms energy: -102.673387 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -26.437 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -326.459422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.459422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.459422 (E_RNA) where: Base-Base interactions energy: -221.654 where: short stacking energy: -85.052 Base-Backbone interact. energy: -1.233 local terms energy: -103.572202 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -316.863243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.863243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.863243 (E_RNA) where: Base-Base interactions energy: -205.009 where: short stacking energy: -83.999 Base-Backbone interact. energy: 1.033 local terms energy: -112.887503 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -176.025346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.025346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.025346 (E_RNA) where: Base-Base interactions energy: -93.113 where: short stacking energy: -55.182 Base-Backbone interact. energy: -0.068 local terms energy: -82.844576 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -133.592026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.592026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.592026 (E_RNA) where: Base-Base interactions energy: -69.869 where: short stacking energy: -41.751 Base-Backbone interact. energy: 1.339 local terms energy: -65.062254 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -13.592 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: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -119.329761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.329761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.329761 (E_RNA) where: Base-Base interactions energy: -50.280 where: short stacking energy: -37.464 Base-Backbone interact. energy: 0.166 local terms energy: -69.215959 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -0.525 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: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -116.845916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.845916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.845916 (E_RNA) where: Base-Base interactions energy: -50.037 where: short stacking energy: -45.888 Base-Backbone interact. energy: 0.693 local terms energy: -67.501528 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -14.979 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: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -396.214659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.214659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.214659 (E_RNA) where: Base-Base interactions energy: -266.575 where: short stacking energy: -122.309 Base-Backbone interact. energy: -1.120 local terms energy: -128.519391 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -392.485233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.485233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.485233 (E_RNA) where: Base-Base interactions energy: -269.529 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.022 local terms energy: -122.934092 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -377.777235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.777235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.777235 (E_RNA) where: Base-Base interactions energy: -269.111 where: short stacking energy: -105.910 Base-Backbone interact. energy: -0.068 local terms energy: -108.597894 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -345.161769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.161769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.161769 (E_RNA) where: Base-Base interactions energy: -235.356 where: short stacking energy: -98.934 Base-Backbone interact. energy: 0.650 local terms energy: -110.455274 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -327.721387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.721387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.721387 (E_RNA) where: Base-Base interactions energy: -225.353 where: short stacking energy: -92.325 Base-Backbone interact. energy: -0.120 local terms energy: -102.248682 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -348.382420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.382420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.382420 (E_RNA) where: Base-Base interactions energy: -247.364 where: short stacking energy: -98.968 Base-Backbone interact. energy: -0.203 local terms energy: -100.815304 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -127.817045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.817045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.817045 (E_RNA) where: Base-Base interactions energy: -51.471 where: short stacking energy: -31.864 Base-Backbone interact. energy: 0.721 local terms energy: -77.066560 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -123.003007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.003007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.003007 (E_RNA) where: Base-Base interactions energy: -54.133 where: short stacking energy: -42.556 Base-Backbone interact. energy: -0.396 local terms energy: -68.473969 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -11.556 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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -126.284657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.284657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.284657 (E_RNA) where: Base-Base interactions energy: -56.484 where: short stacking energy: -34.015 Base-Backbone interact. energy: 0.940 local terms energy: -70.740611 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: 1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -111.062950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.062950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.062950 (E_RNA) where: Base-Base interactions energy: -50.452 where: short stacking energy: -46.619 Base-Backbone interact. energy: -0.416 local terms energy: -60.194774 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: 3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -397.716494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.716494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.716494 (E_RNA) where: Base-Base interactions energy: -267.194 where: short stacking energy: -121.024 Base-Backbone interact. energy: -0.015 local terms energy: -130.507078 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -37.404 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: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -392.628690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.628690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.628690 (E_RNA) where: Base-Base interactions energy: -264.078 where: short stacking energy: -123.790 Base-Backbone interact. energy: -0.242 local terms energy: -128.309336 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -381.739364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.739364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.739364 (E_RNA) where: Base-Base interactions energy: -256.388 where: short stacking energy: -115.699 Base-Backbone interact. energy: -0.505 local terms energy: -124.846938 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -347.693817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.693817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.693817 (E_RNA) where: Base-Base interactions energy: -242.052 where: short stacking energy: -104.860 Base-Backbone interact. energy: 0.062 local terms energy: -105.703923 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -28.702 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: 86 Temperature: 1.100000 Total energy: -349.147287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.147287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.147287 (E_RNA) where: Base-Base interactions energy: -237.909 where: short stacking energy: -92.327 Base-Backbone interact. energy: -0.264 local terms energy: -110.974020 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -25.951 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -322.291815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.291815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.291815 (E_RNA) where: Base-Base interactions energy: -221.697 where: short stacking energy: -88.139 Base-Backbone interact. energy: -2.019 local terms energy: -98.575869 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -20.425 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: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -124.533537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.533537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.533537 (E_RNA) where: Base-Base interactions energy: -53.316 where: short stacking energy: -35.580 Base-Backbone interact. energy: -0.202 local terms energy: -71.015953 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -125.070264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.070264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.070264 (E_RNA) where: Base-Base interactions energy: -48.901 where: short stacking energy: -40.432 Base-Backbone interact. energy: -0.255 local terms energy: -75.914048 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -125.208357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.208357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.208357 (E_RNA) where: Base-Base interactions energy: -51.997 where: short stacking energy: -39.705 Base-Backbone interact. energy: 0.564 local terms energy: -73.775391 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -115.441685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.441685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.441685 (E_RNA) where: Base-Base interactions energy: -47.764 where: short stacking energy: -34.203 Base-Backbone interact. energy: 3.628 local terms energy: -71.305162 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: 0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -384.411382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.411382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.411382 (E_RNA) where: Base-Base interactions energy: -254.504 where: short stacking energy: -114.134 Base-Backbone interact. energy: -0.017 local terms energy: -129.889892 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -36.134 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -389.514998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.514998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.514998 (E_RNA) where: Base-Base interactions energy: -271.405 where: short stacking energy: -119.270 Base-Backbone interact. energy: -0.104 local terms energy: -118.006410 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -376.050210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.050210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.050210 (E_RNA) where: Base-Base interactions energy: -257.601 where: short stacking energy: -114.415 Base-Backbone interact. energy: -0.046 local terms energy: -118.402956 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -34.324 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: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -340.804533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.804533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.804533 (E_RNA) where: Base-Base interactions energy: -231.508 where: short stacking energy: -88.186 Base-Backbone interact. energy: -0.079 local terms energy: -109.217448 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -326.918586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.918586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.918586 (E_RNA) where: Base-Base interactions energy: -221.887 where: short stacking energy: -82.774 Base-Backbone interact. energy: 1.668 local terms energy: -106.699541 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -21.525 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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -296.205548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.205548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.205548 (E_RNA) where: Base-Base interactions energy: -196.275 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.144 local terms energy: -99.786583 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -139.992916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.992916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.992916 (E_RNA) where: Base-Base interactions energy: -58.617 where: short stacking energy: -58.617 Base-Backbone interact. energy: -0.017 local terms energy: -81.358719 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -9.072 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: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -123.904085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.904085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.904085 (E_RNA) where: Base-Base interactions energy: -50.665 where: short stacking energy: -39.412 Base-Backbone interact. energy: -0.594 local terms energy: -72.645011 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -112.659813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.659813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.659813 (E_RNA) where: Base-Base interactions energy: -43.007 where: short stacking energy: -40.255 Base-Backbone interact. energy: 0.801 local terms energy: -70.453321 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -113.836347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.836347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.836347 (E_RNA) where: Base-Base interactions energy: -42.634 where: short stacking energy: -33.831 Base-Backbone interact. energy: -0.395 local terms energy: -70.806970 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: 1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -389.146364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.146364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.146364 (E_RNA) where: Base-Base interactions energy: -269.639 where: short stacking energy: -117.344 Base-Backbone interact. energy: -0.000 local terms energy: -119.506663 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -388.152667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.152667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.152667 (E_RNA) where: Base-Base interactions energy: -261.487 where: short stacking energy: -120.179 Base-Backbone interact. energy: -0.208 local terms energy: -126.456973 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -35.376 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: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -340.973045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.973045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.973045 (E_RNA) where: Base-Base interactions energy: -221.888 where: short stacking energy: -88.496 Base-Backbone interact. energy: -0.004 local terms energy: -119.081837 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -371.739815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.739815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.739815 (E_RNA) where: Base-Base interactions energy: -257.079 where: short stacking energy: -114.021 Base-Backbone interact. energy: -0.290 local terms energy: -114.371428 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -309.888927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.888927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.888927 (E_RNA) where: Base-Base interactions energy: -218.244 where: short stacking energy: -89.655 Base-Backbone interact. energy: 2.600 local terms energy: -94.244344 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -302.111206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.111206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.111206 (E_RNA) where: Base-Base interactions energy: -200.845 where: short stacking energy: -85.548 Base-Backbone interact. energy: -0.117 local terms energy: -101.149746 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -127.941106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.941106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.941106 (E_RNA) where: Base-Base interactions energy: -47.205 where: short stacking energy: -47.205 Base-Backbone interact. energy: -0.076 local terms energy: -80.659868 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -5.900 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: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -149.027944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.027944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.027944 (E_RNA) where: Base-Base interactions energy: -75.687 where: short stacking energy: -45.851 Base-Backbone interact. energy: -1.031 local terms energy: -72.309667 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -5.884 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: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -125.009103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.009103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.009103 (E_RNA) where: Base-Base interactions energy: -49.319 where: short stacking energy: -34.832 Base-Backbone interact. energy: -0.069 local terms energy: -75.621289 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -108.525582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.525582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.525582 (E_RNA) where: Base-Base interactions energy: -46.851 where: short stacking energy: -29.070 Base-Backbone interact. energy: 1.209 local terms energy: -62.882681 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: 0.814 flat angles P-C4'-P energy: -12.173 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: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -390.479090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.479090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.479090 (E_RNA) where: Base-Base interactions energy: -266.229 where: short stacking energy: -123.299 Base-Backbone interact. energy: -1.121 local terms energy: -123.128740 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -388.585843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.585843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.585843 (E_RNA) where: Base-Base interactions energy: -264.859 where: short stacking energy: -119.798 Base-Backbone interact. energy: -0.623 local terms energy: -123.104263 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -35.203 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: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -351.560001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.560001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.560001 (E_RNA) where: Base-Base interactions energy: -244.462 where: short stacking energy: -99.308 Base-Backbone interact. energy: -0.771 local terms energy: -106.326544 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -26.262 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: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -374.435088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.435088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.435088 (E_RNA) where: Base-Base interactions energy: -252.448 where: short stacking energy: -112.541 Base-Backbone interact. energy: -0.114 local terms energy: -121.872228 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -336.657820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.657820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.657820 (E_RNA) where: Base-Base interactions energy: -223.194 where: short stacking energy: -89.737 Base-Backbone interact. energy: 0.724 local terms energy: -114.187093 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -296.841880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.841880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.841880 (E_RNA) where: Base-Base interactions energy: -198.078 where: short stacking energy: -88.198 Base-Backbone interact. energy: -0.229 local terms energy: -98.534844 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -27.666 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: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -137.186795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.186795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.186795 (E_RNA) where: Base-Base interactions energy: -54.718 where: short stacking energy: -50.877 Base-Backbone interact. energy: -0.240 local terms energy: -82.228741 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -117.649162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.649162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.649162 (E_RNA) where: Base-Base interactions energy: -41.854 where: short stacking energy: -37.764 Base-Backbone interact. energy: -0.242 local terms energy: -75.553849 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -15.865 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: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -115.252609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.252609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.252609 (E_RNA) where: Base-Base interactions energy: -54.744 where: short stacking energy: -41.609 Base-Backbone interact. energy: -0.501 local terms energy: -60.007143 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -108.293721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.293721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.293721 (E_RNA) where: Base-Base interactions energy: -46.454 where: short stacking energy: -37.640 Base-Backbone interact. energy: -1.724 local terms energy: -60.115913 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: 3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -398.442308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.442308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.442308 (E_RNA) where: Base-Base interactions energy: -267.369 where: short stacking energy: -124.386 Base-Backbone interact. energy: -0.008 local terms energy: -131.065551 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -37.797 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -384.892844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.892844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.892844 (E_RNA) where: Base-Base interactions energy: -263.641 where: short stacking energy: -119.249 Base-Backbone interact. energy: -0.175 local terms energy: -121.076171 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -36.359 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: 90 Temperature: 1.000000 Total energy: -373.858551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.858551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.858551 (E_RNA) where: Base-Base interactions energy: -250.281 where: short stacking energy: -110.669 Base-Backbone interact. energy: -0.008 local terms energy: -123.569410 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -348.948815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.948815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.948815 (E_RNA) where: Base-Base interactions energy: -236.966 where: short stacking energy: -92.799 Base-Backbone interact. energy: -0.187 local terms energy: -111.796236 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -27.788 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: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -323.742448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.742448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.742448 (E_RNA) where: Base-Base interactions energy: -231.823 where: short stacking energy: -97.235 Base-Backbone interact. energy: -0.276 local terms energy: -91.643594 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -303.319986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.319986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.319986 (E_RNA) where: Base-Base interactions energy: -204.872 where: short stacking energy: -82.616 Base-Backbone interact. energy: -0.437 local terms energy: -98.010859 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -17.205 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: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -133.504135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.504135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.504135 (E_RNA) where: Base-Base interactions energy: -63.753 where: short stacking energy: -46.988 Base-Backbone interact. energy: -0.904 local terms energy: -68.847309 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -11.895 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: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -127.283747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.283747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.283747 (E_RNA) where: Base-Base interactions energy: -46.556 where: short stacking energy: -43.307 Base-Backbone interact. energy: 0.664 local terms energy: -81.392451 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -8.072 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -115.769132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.769132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.769132 (E_RNA) where: Base-Base interactions energy: -39.892 where: short stacking energy: -35.663 Base-Backbone interact. energy: -0.105 local terms energy: -75.772280 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -109.212534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.212534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.212534 (E_RNA) where: Base-Base interactions energy: -43.432 where: short stacking energy: -34.501 Base-Backbone interact. energy: -0.394 local terms energy: -65.386684 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: 3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -397.429544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.429544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.429544 (E_RNA) where: Base-Base interactions energy: -269.081 where: short stacking energy: -119.190 Base-Backbone interact. energy: -1.237 local terms energy: -127.111831 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -35.080 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -384.881649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.881649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.881649 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -122.495 Base-Backbone interact. energy: -0.178 local terms energy: -119.428578 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -373.197159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.197159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.197159 (E_RNA) where: Base-Base interactions energy: -251.404 where: short stacking energy: -112.144 Base-Backbone interact. energy: -0.102 local terms energy: -121.691268 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -347.698603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.698603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.698603 (E_RNA) where: Base-Base interactions energy: -246.846 where: short stacking energy: -98.309 Base-Backbone interact. energy: 2.135 local terms energy: -102.987425 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -30.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -318.877954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.877954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877954 (E_RNA) where: Base-Base interactions energy: -214.665 where: short stacking energy: -92.588 Base-Backbone interact. energy: 2.237 local terms energy: -106.450590 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -313.633383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.633383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.633383 (E_RNA) where: Base-Base interactions energy: -216.328 where: short stacking energy: -91.652 Base-Backbone interact. energy: -0.178 local terms energy: -97.126904 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -142.107891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.107891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.107891 (E_RNA) where: Base-Base interactions energy: -63.152 where: short stacking energy: -50.988 Base-Backbone interact. energy: -0.077 local terms energy: -78.879580 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -10.885 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: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -124.499916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.499916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.499916 (E_RNA) where: Base-Base interactions energy: -53.877 where: short stacking energy: -37.513 Base-Backbone interact. energy: -1.762 local terms energy: -68.861427 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -3.973 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: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -111.713917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.713917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.713917 (E_RNA) where: Base-Base interactions energy: -61.158 where: short stacking energy: -31.406 Base-Backbone interact. energy: 2.690 local terms energy: -53.246242 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -106.533131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.533131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.533131 (E_RNA) where: Base-Base interactions energy: -39.802 where: short stacking energy: -21.114 Base-Backbone interact. energy: -0.976 local terms energy: -65.755212 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: 0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -395.779390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.779390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.779390 (E_RNA) where: Base-Base interactions energy: -271.593 where: short stacking energy: -123.957 Base-Backbone interact. energy: -0.469 local terms energy: -123.716737 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -389.991169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.991169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.991169 (E_RNA) where: Base-Base interactions energy: -259.818 where: short stacking energy: -118.066 Base-Backbone interact. energy: -0.058 local terms energy: -130.114649 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -388.512059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.512059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512059 (E_RNA) where: Base-Base interactions energy: -259.931 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.977 local terms energy: -127.603773 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -350.908435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.908435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.908435 (E_RNA) where: Base-Base interactions energy: -239.415 where: short stacking energy: -100.478 Base-Backbone interact. energy: -0.169 local terms energy: -111.324675 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -28.701 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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -331.004268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.004268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.004268 (E_RNA) where: Base-Base interactions energy: -235.308 where: short stacking energy: -88.340 Base-Backbone interact. energy: -0.082 local terms energy: -95.614413 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -24.893 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: 92 Temperature: 1.150000 Total energy: -323.701905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.701905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.701905 (E_RNA) where: Base-Base interactions energy: -214.794 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.090 local terms energy: -108.818106 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -30.506 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: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -119.663789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.663789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.663789 (E_RNA) where: Base-Base interactions energy: -45.731 where: short stacking energy: -45.731 Base-Backbone interact. energy: -0.219 local terms energy: -73.713531 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -117.334822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.334822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.334822 (E_RNA) where: Base-Base interactions energy: -48.395 where: short stacking energy: -27.853 Base-Backbone interact. energy: -0.409 local terms energy: -68.530478 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -13.370 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -121.847659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.847659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.847659 (E_RNA) where: Base-Base interactions energy: -41.916 where: short stacking energy: -31.038 Base-Backbone interact. energy: -1.271 local terms energy: -78.660682 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -5.755 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: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -111.663942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.663942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.663942 (E_RNA) where: Base-Base interactions energy: -51.756 where: short stacking energy: -33.562 Base-Backbone interact. energy: 1.263 local terms energy: -61.170832 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -7.921 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -390.850612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.850612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.850612 (E_RNA) where: Base-Base interactions energy: -270.381 where: short stacking energy: -124.029 Base-Backbone interact. energy: -0.178 local terms energy: -120.291419 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -385.768612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.768612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.768612 (E_RNA) where: Base-Base interactions energy: -264.601 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.295 local terms energy: -120.872602 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -382.511219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.511219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.511219 (E_RNA) where: Base-Base interactions energy: -256.487 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.750 local terms energy: -125.274757 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -35.219 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: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -342.712860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.712860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.712860 (E_RNA) where: Base-Base interactions energy: -233.497 where: short stacking energy: -99.591 Base-Backbone interact. energy: 2.135 local terms energy: -111.351528 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -328.800936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.800936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.800936 (E_RNA) where: Base-Base interactions energy: -231.126 where: short stacking energy: -90.639 Base-Backbone interact. energy: -0.705 local terms energy: -96.969536 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -311.697706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.697706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.697706 (E_RNA) where: Base-Base interactions energy: -207.573 where: short stacking energy: -81.595 Base-Backbone interact. energy: -0.188 local terms energy: -103.937522 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -145.019645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.019645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.019645 (E_RNA) where: Base-Base interactions energy: -72.938 where: short stacking energy: -45.490 Base-Backbone interact. energy: 1.013 local terms energy: -73.094611 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -12.638 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: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -120.230041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.230041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.230041 (E_RNA) where: Base-Base interactions energy: -47.102 where: short stacking energy: -41.876 Base-Backbone interact. energy: -0.356 local terms energy: -72.771800 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -108.558166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.558166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.558166 (E_RNA) where: Base-Base interactions energy: -40.418 where: short stacking energy: -29.324 Base-Backbone interact. energy: -0.408 local terms energy: -67.732232 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -105.585489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.585489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.585489 (E_RNA) where: Base-Base interactions energy: -34.307 where: short stacking energy: -29.455 Base-Backbone interact. energy: 0.563 local terms energy: -71.842368 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -400.560466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.560466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.560466 (E_RNA) where: Base-Base interactions energy: -278.691 where: short stacking energy: -123.658 Base-Backbone interact. energy: -0.150 local terms energy: -121.719676 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -388.683049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.683049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.683049 (E_RNA) where: Base-Base interactions energy: -264.094 where: short stacking energy: -106.094 Base-Backbone interact. energy: -0.049 local terms energy: -124.540176 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -361.520578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.520578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.520578 (E_RNA) where: Base-Base interactions energy: -247.207 where: short stacking energy: -95.552 Base-Backbone interact. energy: 0.613 local terms energy: -114.926199 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -362.499746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.499746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.499746 (E_RNA) where: Base-Base interactions energy: -238.118 where: short stacking energy: -107.059 Base-Backbone interact. energy: -0.041 local terms energy: -124.340552 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -331.934432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.934432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.934432 (E_RNA) where: Base-Base interactions energy: -219.685 where: short stacking energy: -97.899 Base-Backbone interact. energy: -0.920 local terms energy: -111.329508 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -30.268 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -315.472640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.472640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.472640 (E_RNA) where: Base-Base interactions energy: -213.969 where: short stacking energy: -85.479 Base-Backbone interact. energy: -0.053 local terms energy: -101.450544 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -123.935408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.935408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.935408 (E_RNA) where: Base-Base interactions energy: -44.543 where: short stacking energy: -30.879 Base-Backbone interact. energy: -1.114 local terms energy: -78.278617 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: 3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -123.351888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.351888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.351888 (E_RNA) where: Base-Base interactions energy: -54.449 where: short stacking energy: -42.653 Base-Backbone interact. energy: -0.246 local terms energy: -68.656049 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -120.523055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.523055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.523055 (E_RNA) where: Base-Base interactions energy: -36.086 where: short stacking energy: -32.309 Base-Backbone interact. energy: -0.200 local terms energy: -84.236715 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -108.300598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.300598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.300598 (E_RNA) where: Base-Base interactions energy: -45.909 where: short stacking energy: -33.060 Base-Backbone interact. energy: -1.274 local terms energy: -61.117340 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -392.689951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.689951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.689951 (E_RNA) where: Base-Base interactions energy: -271.037 where: short stacking energy: -126.962 Base-Backbone interact. energy: -0.626 local terms energy: -121.027088 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -358.401986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.401986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.401986 (E_RNA) where: Base-Base interactions energy: -242.996 where: short stacking energy: -110.884 Base-Backbone interact. energy: 0.270 local terms energy: -115.675364 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -375.992561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.992561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.992561 (E_RNA) where: Base-Base interactions energy: -247.778 where: short stacking energy: -116.705 Base-Backbone interact. energy: -0.415 local terms energy: -127.799809 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -365.492047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.492047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.492047 (E_RNA) where: Base-Base interactions energy: -245.158 where: short stacking energy: -113.497 Base-Backbone interact. energy: -0.018 local terms energy: -120.316111 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -345.541761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.541761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.541761 (E_RNA) where: Base-Base interactions energy: -239.636 where: short stacking energy: -91.181 Base-Backbone interact. energy: -0.159 local terms energy: -105.746714 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -27.037 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: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -316.678937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.678937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.678937 (E_RNA) where: Base-Base interactions energy: -218.369 where: short stacking energy: -87.067 Base-Backbone interact. energy: -1.821 local terms energy: -96.488504 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -127.148240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.148240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.148240 (E_RNA) where: Base-Base interactions energy: -46.561 where: short stacking energy: -42.026 Base-Backbone interact. energy: -0.453 local terms energy: -80.133981 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -118.861345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.861345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.861345 (E_RNA) where: Base-Base interactions energy: -45.383 where: short stacking energy: -40.644 Base-Backbone interact. energy: -0.727 local terms energy: -72.751603 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -112.690516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.690516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.690516 (E_RNA) where: Base-Base interactions energy: -37.129 where: short stacking energy: -27.120 Base-Backbone interact. energy: -0.437 local terms energy: -75.124047 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: 0.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -128.791633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.791633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.791633 (E_RNA) where: Base-Base interactions energy: -66.606 where: short stacking energy: -31.160 Base-Backbone interact. energy: 0.119 local terms energy: -62.305184 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -364.629999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.629999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.629999 (E_RNA) where: Base-Base interactions energy: -254.883 where: short stacking energy: -102.868 Base-Backbone interact. energy: -0.019 local terms energy: -109.728461 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -385.048867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.048867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.048867 (E_RNA) where: Base-Base interactions energy: -266.959 where: short stacking energy: -117.006 Base-Backbone interact. energy: -0.002 local terms energy: -118.087054 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -391.315376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.315376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.315376 (E_RNA) where: Base-Base interactions energy: -262.911 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.017 local terms energy: -128.387558 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -377.271205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.271205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.271205 (E_RNA) where: Base-Base interactions energy: -258.509 where: short stacking energy: -122.625 Base-Backbone interact. energy: -0.001 local terms energy: -118.760880 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -341.504720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.504720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.504720 (E_RNA) where: Base-Base interactions energy: -233.650 where: short stacking energy: -93.512 Base-Backbone interact. energy: -0.947 local terms energy: -106.907130 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -317.284872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.284872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.284872 (E_RNA) where: Base-Base interactions energy: -213.803 where: short stacking energy: -91.549 Base-Backbone interact. energy: -0.394 local terms energy: -103.087219 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -27.384 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: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -126.071768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.071768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.071768 (E_RNA) where: Base-Base interactions energy: -51.234 where: short stacking energy: -41.745 Base-Backbone interact. energy: -1.174 local terms energy: -73.663739 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -115.353968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.353968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.353968 (E_RNA) where: Base-Base interactions energy: -44.028 where: short stacking energy: -30.689 Base-Backbone interact. energy: -0.511 local terms energy: -70.815029 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: 6.717 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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -114.636873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.636873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.636873 (E_RNA) where: Base-Base interactions energy: -40.249 where: short stacking energy: -28.439 Base-Backbone interact. energy: 2.568 local terms energy: -76.956026 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -97.540536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.540536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.540536 (E_RNA) where: Base-Base interactions energy: -28.421 where: short stacking energy: -17.493 Base-Backbone interact. energy: -0.205 local terms energy: -68.914295 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -12.345 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: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -365.304185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.304185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.304185 (E_RNA) where: Base-Base interactions energy: -251.584 where: short stacking energy: -104.069 Base-Backbone interact. energy: -0.306 local terms energy: -113.413878 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -397.963379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.963379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.963379 (E_RNA) where: Base-Base interactions energy: -265.536 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.635 local terms energy: -131.792125 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -381.859187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.859187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.859187 (E_RNA) where: Base-Base interactions energy: -266.096 where: short stacking energy: -118.329 Base-Backbone interact. energy: -0.728 local terms energy: -115.035232 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -339.123096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.123096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.123096 (E_RNA) where: Base-Base interactions energy: -230.259 where: short stacking energy: -99.260 Base-Backbone interact. energy: -0.325 local terms energy: -108.538895 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -370.198532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.198532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.198532 (E_RNA) where: Base-Base interactions energy: -256.212 where: short stacking energy: -114.204 Base-Backbone interact. energy: -0.007 local terms energy: -113.979227 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -328.209094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.209094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.209094 (E_RNA) where: Base-Base interactions energy: -229.940 where: short stacking energy: -101.604 Base-Backbone interact. energy: 0.319 local terms energy: -98.588797 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -128.393355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.393355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.393355 (E_RNA) where: Base-Base interactions energy: -43.747 where: short stacking energy: -32.436 Base-Backbone interact. energy: -0.244 local terms energy: -84.402815 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -5.578 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: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -131.355428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.355428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.355428 (E_RNA) where: Base-Base interactions energy: -69.569 where: short stacking energy: -43.277 Base-Backbone interact. energy: -0.151 local terms energy: -61.634908 where: bonds (distance) C4'-P energy: -10.382 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -111.232760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.232760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.232760 (E_RNA) where: Base-Base interactions energy: -37.719 where: short stacking energy: -36.685 Base-Backbone interact. energy: 3.040 local terms energy: -76.554273 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -12.572 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: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -103.138340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.138340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.138340 (E_RNA) where: Base-Base interactions energy: -37.274 where: short stacking energy: -37.274 Base-Backbone interact. energy: -1.452 local terms energy: -64.412119 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -2.719 tors. eta vs tors. theta energy: -2.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -398.574707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.574707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.574707 (E_RNA) where: Base-Base interactions energy: -264.500 where: short stacking energy: -121.444 Base-Backbone interact. energy: -0.410 local terms energy: -133.664794 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -358.410077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.410077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.410077 (E_RNA) where: Base-Base interactions energy: -239.324 where: short stacking energy: -104.071 Base-Backbone interact. energy: -0.631 local terms energy: -118.454653 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -373.781353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.781353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.781353 (E_RNA) where: Base-Base interactions energy: -245.971 where: short stacking energy: -107.546 Base-Backbone interact. energy: -0.203 local terms energy: -127.607831 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -336.026553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.026553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.026553 (E_RNA) where: Base-Base interactions energy: -227.389 where: short stacking energy: -87.783 Base-Backbone interact. energy: -0.141 local terms energy: -108.496981 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -356.947167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.947167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.947167 (E_RNA) where: Base-Base interactions energy: -239.301 where: short stacking energy: -103.561 Base-Backbone interact. energy: -0.033 local terms energy: -117.613118 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -29.537 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: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -318.445309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.445309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.445309 (E_RNA) where: Base-Base interactions energy: -214.933 where: short stacking energy: -84.093 Base-Backbone interact. energy: -0.337 local terms energy: -103.175500 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -148.439834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.439834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.439834 (E_RNA) where: Base-Base interactions energy: -77.845 where: short stacking energy: -45.153 Base-Backbone interact. energy: -0.480 local terms energy: -70.115227 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -143.271537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.271537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.271537 (E_RNA) where: Base-Base interactions energy: -78.151 where: short stacking energy: -54.932 Base-Backbone interact. energy: 2.317 local terms energy: -67.437392 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -114.066270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.066270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.066270 (E_RNA) where: Base-Base interactions energy: -41.441 where: short stacking energy: -26.882 Base-Backbone interact. energy: -0.236 local terms energy: -72.389358 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -116.421615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.421615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.421615 (E_RNA) where: Base-Base interactions energy: -41.206 where: short stacking energy: -38.880 Base-Backbone interact. energy: -0.136 local terms energy: -75.079781 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -387.329454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.329454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.329454 (E_RNA) where: Base-Base interactions energy: -269.461 where: short stacking energy: -122.319 Base-Backbone interact. energy: -0.046 local terms energy: -117.822576 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -379.375250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.375250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.375250 (E_RNA) where: Base-Base interactions energy: -261.781 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.344 local terms energy: -117.250515 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -339.061447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.061447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.061447 (E_RNA) where: Base-Base interactions energy: -228.653 where: short stacking energy: -97.687 Base-Backbone interact. energy: -0.480 local terms energy: -109.928067 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -365.418041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.418041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.418041 (E_RNA) where: Base-Base interactions energy: -247.438 where: short stacking energy: -107.049 Base-Backbone interact. energy: -0.026 local terms energy: -117.954524 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -29.210 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: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -337.260955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.260955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.260955 (E_RNA) where: Base-Base interactions energy: -234.740 where: short stacking energy: -82.850 Base-Backbone interact. energy: 0.064 local terms energy: -102.585528 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -328.197422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.197422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.197422 (E_RNA) where: Base-Base interactions energy: -223.182 where: short stacking energy: -99.012 Base-Backbone interact. energy: -1.066 local terms energy: -103.948965 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -31.923 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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -127.043985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.043985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.043985 (E_RNA) where: Base-Base interactions energy: -47.916 where: short stacking energy: -42.054 Base-Backbone interact. energy: -0.610 local terms energy: -78.517859 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -127.233995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.233995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.233995 (E_RNA) where: Base-Base interactions energy: -56.684 where: short stacking energy: -50.681 Base-Backbone interact. energy: -0.079 local terms energy: -70.470671 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -9.321 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -130.588657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.588657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.588657 (E_RNA) where: Base-Base interactions energy: -59.042 where: short stacking energy: -35.629 Base-Backbone interact. energy: 0.933 local terms energy: -72.479005 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: 2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -102.950358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.950358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.950358 (E_RNA) where: Base-Base interactions energy: -33.205 where: short stacking energy: -33.605 Base-Backbone interact. energy: -0.817 local terms energy: -68.928511 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -396.907002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.907002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.907002 (E_RNA) where: Base-Base interactions energy: -269.691 where: short stacking energy: -122.146 Base-Backbone interact. energy: -0.413 local terms energy: -126.802745 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -37.789 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -383.480177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.480177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.480177 (E_RNA) where: Base-Base interactions energy: -269.665 where: short stacking energy: -115.786 Base-Backbone interact. energy: -0.479 local terms energy: -113.335792 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -368.502011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.502011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.502011 (E_RNA) where: Base-Base interactions energy: -246.581 where: short stacking energy: -103.281 Base-Backbone interact. energy: -0.122 local terms energy: -121.798664 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -32.925 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: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -353.208514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.208514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.208514 (E_RNA) where: Base-Base interactions energy: -239.236 where: short stacking energy: -101.637 Base-Backbone interact. energy: -0.748 local terms energy: -113.224081 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -330.193939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.193939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.193939 (E_RNA) where: Base-Base interactions energy: -217.880 where: short stacking energy: -87.443 Base-Backbone interact. energy: -0.224 local terms energy: -112.089849 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -28.901 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -314.929246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.929246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.929246 (E_RNA) where: Base-Base interactions energy: -203.483 where: short stacking energy: -82.397 Base-Backbone interact. energy: -1.483 local terms energy: -109.963328 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -130.992144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.992144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.992144 (E_RNA) where: Base-Base interactions energy: -50.056 where: short stacking energy: -48.874 Base-Backbone interact. energy: -0.122 local terms energy: -80.813788 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -121.110876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.110876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.110876 (E_RNA) where: Base-Base interactions energy: -45.219 where: short stacking energy: -34.895 Base-Backbone interact. energy: -0.443 local terms energy: -75.449151 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -125.033441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.033441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.033441 (E_RNA) where: Base-Base interactions energy: -63.238 where: short stacking energy: -41.949 Base-Backbone interact. energy: 1.416 local terms energy: -63.211425 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: 5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -112.434421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.434421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.434421 (E_RNA) where: Base-Base interactions energy: -45.032 where: short stacking energy: -44.976 Base-Backbone interact. energy: -0.168 local terms energy: -67.234113 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -393.900040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.900040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.900040 (E_RNA) where: Base-Base interactions energy: -267.781 where: short stacking energy: -118.325 Base-Backbone interact. energy: -0.615 local terms energy: -125.504436 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -383.167638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.167638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.167638 (E_RNA) where: Base-Base interactions energy: -261.936 where: short stacking energy: -120.747 Base-Backbone interact. energy: -0.015 local terms energy: -121.216455 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -384.704337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.704337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.704337 (E_RNA) where: Base-Base interactions energy: -261.663 where: short stacking energy: -119.506 Base-Backbone interact. energy: 1.554 local terms energy: -124.595418 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -348.309719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.309719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.309719 (E_RNA) where: Base-Base interactions energy: -230.510 where: short stacking energy: -99.964 Base-Backbone interact. energy: -0.137 local terms energy: -117.662647 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -31.184 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -333.809742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.809742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.809742 (E_RNA) where: Base-Base interactions energy: -224.420 where: short stacking energy: -87.999 Base-Backbone interact. energy: -0.074 local terms energy: -109.315203 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -310.655109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.655109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.655109 (E_RNA) where: Base-Base interactions energy: -204.138 where: short stacking energy: -74.942 Base-Backbone interact. energy: -0.659 local terms energy: -105.857472 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -133.148354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.148354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.148354 (E_RNA) where: Base-Base interactions energy: -51.923 where: short stacking energy: -46.796 Base-Backbone interact. energy: -1.143 local terms energy: -80.081965 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -114.331036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.331036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.331036 (E_RNA) where: Base-Base interactions energy: -49.064 where: short stacking energy: -42.820 Base-Backbone interact. energy: -0.104 local terms energy: -65.163113 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -113.929275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.929275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.929275 (E_RNA) where: Base-Base interactions energy: -34.702 where: short stacking energy: -34.447 Base-Backbone interact. energy: -0.276 local terms energy: -78.952032 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -105.271896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.271896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.271896 (E_RNA) where: Base-Base interactions energy: -37.005 where: short stacking energy: -35.430 Base-Backbone interact. energy: -0.235 local terms energy: -68.031455 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -14.373 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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -385.244346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.244346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.244346 (E_RNA) where: Base-Base interactions energy: -266.499 where: short stacking energy: -120.668 Base-Backbone interact. energy: -1.272 local terms energy: -117.473450 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -385.558285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.558285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.558285 (E_RNA) where: Base-Base interactions energy: -268.767 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.579 local terms energy: -116.212090 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -387.710010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.710010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.710010 (E_RNA) where: Base-Base interactions energy: -264.311 where: short stacking energy: -121.958 Base-Backbone interact. energy: -0.320 local terms energy: -123.079008 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -347.464521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.464521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.464521 (E_RNA) where: Base-Base interactions energy: -241.468 where: short stacking energy: -98.280 Base-Backbone interact. energy: -0.051 local terms energy: -105.945335 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -334.888130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.888130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.888130 (E_RNA) where: Base-Base interactions energy: -220.496 where: short stacking energy: -99.535 Base-Backbone interact. energy: -0.346 local terms energy: -114.046143 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -342.198481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.198481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.198481 (E_RNA) where: Base-Base interactions energy: -232.629 where: short stacking energy: -92.283 Base-Backbone interact. energy: -0.103 local terms energy: -109.466497 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -133.739615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.739615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.739615 (E_RNA) where: Base-Base interactions energy: -55.401 where: short stacking energy: -34.868 Base-Backbone interact. energy: -0.161 local terms energy: -78.177815 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: 1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -123.625201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.625201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.625201 (E_RNA) where: Base-Base interactions energy: -57.089 where: short stacking energy: -40.415 Base-Backbone interact. energy: 0.622 local terms energy: -67.157944 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -127.099764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.099764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.099764 (E_RNA) where: Base-Base interactions energy: -59.623 where: short stacking energy: -30.500 Base-Backbone interact. energy: -1.518 local terms energy: -65.959554 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: 0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -103.922662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.922662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.922662 (E_RNA) where: Base-Base interactions energy: -44.509 where: short stacking energy: -25.918 Base-Backbone interact. energy: -0.371 local terms energy: -59.041900 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: 5.168 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -392.086088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.086088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.086088 (E_RNA) where: Base-Base interactions energy: -269.701 where: short stacking energy: -126.627 Base-Backbone interact. energy: -0.002 local terms energy: -122.383501 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -35.689 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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -380.688958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.688958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.688958 (E_RNA) where: Base-Base interactions energy: -253.334 where: short stacking energy: -119.863 Base-Backbone interact. energy: -0.672 local terms energy: -126.683047 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -39.465 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: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -378.189273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.189273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.189273 (E_RNA) where: Base-Base interactions energy: -251.526 where: short stacking energy: -117.585 Base-Backbone interact. energy: -0.050 local terms energy: -126.613452 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -336.781462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.781462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.781462 (E_RNA) where: Base-Base interactions energy: -235.104 where: short stacking energy: -94.783 Base-Backbone interact. energy: -0.107 local terms energy: -101.570397 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -330.888961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.888961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.888961 (E_RNA) where: Base-Base interactions energy: -223.563 where: short stacking energy: -84.866 Base-Backbone interact. energy: -0.106 local terms energy: -107.219721 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -323.511997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.511997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.511997 (E_RNA) where: Base-Base interactions energy: -223.846 where: short stacking energy: -95.086 Base-Backbone interact. energy: -0.136 local terms energy: -99.530708 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -29.262 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: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -122.712167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.712167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.712167 (E_RNA) where: Base-Base interactions energy: -43.318 where: short stacking energy: -42.285 Base-Backbone interact. energy: 0.209 local terms energy: -79.603034 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -115.285092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.285092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.285092 (E_RNA) where: Base-Base interactions energy: -46.156 where: short stacking energy: -42.689 Base-Backbone interact. energy: 0.719 local terms energy: -69.848220 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -110.591682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.591682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.591682 (E_RNA) where: Base-Base interactions energy: -44.333 where: short stacking energy: -41.141 Base-Backbone interact. energy: -0.450 local terms energy: -65.807883 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -105.441054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.441054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.441054 (E_RNA) where: Base-Base interactions energy: -35.966 where: short stacking energy: -35.966 Base-Backbone interact. energy: -0.008 local terms energy: -69.467149 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -384.790595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.790595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.790595 (E_RNA) where: Base-Base interactions energy: -266.669 where: short stacking energy: -113.087 Base-Backbone interact. energy: -0.073 local terms energy: -118.048044 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -383.065395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.065395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.065395 (E_RNA) where: Base-Base interactions energy: -258.571 where: short stacking energy: -123.915 Base-Backbone interact. energy: -0.042 local terms energy: -124.452345 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -383.593345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.593345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.593345 (E_RNA) where: Base-Base interactions energy: -267.963 where: short stacking energy: -117.040 Base-Backbone interact. energy: -0.003 local terms energy: -115.628103 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -332.974661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.974661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.974661 (E_RNA) where: Base-Base interactions energy: -233.098 where: short stacking energy: -93.159 Base-Backbone interact. energy: -0.225 local terms energy: -99.651602 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -25.638 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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -326.011920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.011920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.011920 (E_RNA) where: Base-Base interactions energy: -226.014 where: short stacking energy: -87.283 Base-Backbone interact. energy: -0.623 local terms energy: -99.375185 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -322.811488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.811488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.811488 (E_RNA) where: Base-Base interactions energy: -227.648 where: short stacking energy: -89.344 Base-Backbone interact. energy: -0.100 local terms energy: -95.063565 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -27.037 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: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -132.021448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.021448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.021448 (E_RNA) where: Base-Base interactions energy: -66.827 where: short stacking energy: -28.446 Base-Backbone interact. energy: -0.690 local terms energy: -64.504929 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: 2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -139.517573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.517573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.517573 (E_RNA) where: Base-Base interactions energy: -61.339 where: short stacking energy: -51.153 Base-Backbone interact. energy: 1.321 local terms energy: -79.499529 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -115.555992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.555992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.555992 (E_RNA) where: Base-Base interactions energy: -47.909 where: short stacking energy: -34.655 Base-Backbone interact. energy: -0.321 local terms energy: -67.326474 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -100.078726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.078726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.078726 (E_RNA) where: Base-Base interactions energy: -28.975 where: short stacking energy: -25.114 Base-Backbone interact. energy: -0.259 local terms energy: -70.844355 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: 2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -394.622979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.622979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.622979 (E_RNA) where: Base-Base interactions energy: -269.555 where: short stacking energy: -117.971 Base-Backbone interact. energy: -0.010 local terms energy: -125.058866 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -387.380923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.380923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.380923 (E_RNA) where: Base-Base interactions energy: -263.527 where: short stacking energy: -116.383 Base-Backbone interact. energy: -1.957 local terms energy: -121.896909 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -34.688 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -384.589863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.589863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.589863 (E_RNA) where: Base-Base interactions energy: -262.556 where: short stacking energy: -123.281 Base-Backbone interact. energy: -0.070 local terms energy: -121.963319 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -36.066 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: 105 Temperature: 1.050000 Total energy: -345.524955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.524955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.524955 (E_RNA) where: Base-Base interactions energy: -232.183 where: short stacking energy: -92.428 Base-Backbone interact. energy: -0.383 local terms energy: -112.959230 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -26.554 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: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -330.026535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.026535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.026535 (E_RNA) where: Base-Base interactions energy: -228.665 where: short stacking energy: -96.019 Base-Backbone interact. energy: 0.715 local terms energy: -102.077046 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -321.401326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.401326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.401326 (E_RNA) where: Base-Base interactions energy: -203.895 where: short stacking energy: -81.493 Base-Backbone interact. energy: -0.961 local terms energy: -116.545544 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -30.274 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: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -147.213571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.213571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.213571 (E_RNA) where: Base-Base interactions energy: -74.911 where: short stacking energy: -32.259 Base-Backbone interact. energy: -0.625 local terms energy: -71.677772 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -125.818885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.818885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.818885 (E_RNA) where: Base-Base interactions energy: -48.789 where: short stacking energy: -39.275 Base-Backbone interact. energy: 0.034 local terms energy: -77.063606 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: 1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -118.023215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.023215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.023215 (E_RNA) where: Base-Base interactions energy: -33.425 where: short stacking energy: -32.637 Base-Backbone interact. energy: -0.408 local terms energy: -84.189705 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: 2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -99.060755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.060755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.060755 (E_RNA) where: Base-Base interactions energy: -36.278 where: short stacking energy: -29.949 Base-Backbone interact. energy: 0.797 local terms energy: -63.579210 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: 4.963 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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -389.824617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.824617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.824617 (E_RNA) where: Base-Base interactions energy: -258.887 where: short stacking energy: -110.671 Base-Backbone interact. energy: -0.023 local terms energy: -130.914900 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -34.885 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -383.142339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.142339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.142339 (E_RNA) where: Base-Base interactions energy: -263.425 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.007 local terms energy: -119.710070 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -346.738352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.738352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.738352 (E_RNA) where: Base-Base interactions energy: -236.476 where: short stacking energy: -99.003 Base-Backbone interact. energy: 0.053 local terms energy: -110.315161 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -28.456 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: 106 Temperature: 1.050000 Total energy: -374.583562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.583562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.583562 (E_RNA) where: Base-Base interactions energy: -250.312 where: short stacking energy: -108.630 Base-Backbone interact. energy: -0.046 local terms energy: -124.224829 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -332.660095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.660095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.660095 (E_RNA) where: Base-Base interactions energy: -223.560 where: short stacking energy: -99.042 Base-Backbone interact. energy: 1.003 local terms energy: -110.102512 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -28.574 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: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -320.743922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.743922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.743922 (E_RNA) where: Base-Base interactions energy: -225.872 where: short stacking energy: -97.015 Base-Backbone interact. energy: 2.310 local terms energy: -97.182768 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -128.295347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.295347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.295347 (E_RNA) where: Base-Base interactions energy: -47.150 where: short stacking energy: -43.868 Base-Backbone interact. energy: -0.102 local terms energy: -81.043811 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -9.232 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -135.801646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.801646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.801646 (E_RNA) where: Base-Base interactions energy: -56.604 where: short stacking energy: -37.146 Base-Backbone interact. energy: -0.632 local terms energy: -78.566091 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -5.379 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -111.276930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.276930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.276930 (E_RNA) where: Base-Base interactions energy: -43.051 where: short stacking energy: -36.297 Base-Backbone interact. energy: 0.476 local terms energy: -68.702062 where: bonds (distance) C4'-P energy: -10.759 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -112.934898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.934898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.934898 (E_RNA) where: Base-Base interactions energy: -43.632 where: short stacking energy: -38.298 Base-Backbone interact. energy: -0.456 local terms energy: -68.846606 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -397.542780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.542780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.542780 (E_RNA) where: Base-Base interactions energy: -274.349 where: short stacking energy: -121.474 Base-Backbone interact. energy: 0.540 local terms energy: -123.733622 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -378.730252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.730252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.730252 (E_RNA) where: Base-Base interactions energy: -258.420 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.316 local terms energy: -119.994132 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -36.720 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: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -368.324820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.324820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.324820 (E_RNA) where: Base-Base interactions energy: -248.422 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.051 local terms energy: -119.850998 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -365.526363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.526363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.526363 (E_RNA) where: Base-Base interactions energy: -246.882 where: short stacking energy: -109.066 Base-Backbone interact. energy: -0.079 local terms energy: -118.565462 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -338.557323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.557323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.557323 (E_RNA) where: Base-Base interactions energy: -233.888 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.351 local terms energy: -104.318625 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -321.635056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.635056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.635056 (E_RNA) where: Base-Base interactions energy: -219.927 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.037 local terms energy: -101.670510 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -130.015729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.015729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.015729 (E_RNA) where: Base-Base interactions energy: -45.992 where: short stacking energy: -38.279 Base-Backbone interact. energy: -0.396 local terms energy: -83.628175 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -117.631463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.631463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.631463 (E_RNA) where: Base-Base interactions energy: -55.592 where: short stacking energy: -40.768 Base-Backbone interact. energy: -1.363 local terms energy: -60.676796 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -125.277071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.277071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.277071 (E_RNA) where: Base-Base interactions energy: -56.932 where: short stacking energy: -33.891 Base-Backbone interact. energy: -0.585 local terms energy: -67.759449 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -7.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -101.112718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.112718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.112718 (E_RNA) where: Base-Base interactions energy: -35.899 where: short stacking energy: -34.302 Base-Backbone interact. energy: 2.722 local terms energy: -67.935659 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: 3.248 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: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -392.803410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.803410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.803410 (E_RNA) where: Base-Base interactions energy: -277.159 where: short stacking energy: -116.519 Base-Backbone interact. energy: -0.156 local terms energy: -115.488686 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -393.691957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.691957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.691957 (E_RNA) where: Base-Base interactions energy: -264.600 where: short stacking energy: -122.281 Base-Backbone interact. energy: -0.005 local terms energy: -129.086923 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -373.731023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.731023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.731023 (E_RNA) where: Base-Base interactions energy: -253.934 where: short stacking energy: -102.099 Base-Backbone interact. energy: -1.131 local terms energy: -118.665238 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -342.990087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.990087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.990087 (E_RNA) where: Base-Base interactions energy: -228.389 where: short stacking energy: -99.983 Base-Backbone interact. energy: -0.043 local terms energy: -114.558561 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -324.104320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.104320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.104320 (E_RNA) where: Base-Base interactions energy: -225.153 where: short stacking energy: -86.661 Base-Backbone interact. energy: -0.437 local terms energy: -98.513646 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -22.768 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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -327.136669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.136669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.136669 (E_RNA) where: Base-Base interactions energy: -226.068 where: short stacking energy: -86.659 Base-Backbone interact. energy: -0.266 local terms energy: -100.801829 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -27.061 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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -135.583704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.583704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.583704 (E_RNA) where: Base-Base interactions energy: -55.391 where: short stacking energy: -50.770 Base-Backbone interact. energy: -0.371 local terms energy: -79.821617 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -125.354365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.354365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.354365 (E_RNA) where: Base-Base interactions energy: -42.919 where: short stacking energy: -36.228 Base-Backbone interact. energy: -1.333 local terms energy: -81.102126 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -114.407622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.407622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.407622 (E_RNA) where: Base-Base interactions energy: -41.200 where: short stacking energy: -38.965 Base-Backbone interact. energy: 1.876 local terms energy: -75.083240 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -105.463046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.463046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.463046 (E_RNA) where: Base-Base interactions energy: -47.778 where: short stacking energy: -41.450 Base-Backbone interact. energy: 0.955 local terms energy: -58.639783 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -7.508 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: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -392.033838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.033838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.033838 (E_RNA) where: Base-Base interactions energy: -274.196 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.011 local terms energy: -117.826576 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -393.098481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.098481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.098481 (E_RNA) where: Base-Base interactions energy: -263.406 where: short stacking energy: -122.363 Base-Backbone interact. energy: -0.398 local terms energy: -129.294378 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -373.121717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.121717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.121717 (E_RNA) where: Base-Base interactions energy: -250.749 where: short stacking energy: -105.950 Base-Backbone interact. energy: -0.057 local terms energy: -122.315609 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -31.206 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -330.599897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.599897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.599897 (E_RNA) where: Base-Base interactions energy: -232.404 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.271 local terms energy: -97.924585 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -315.819749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.819749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.819749 (E_RNA) where: Base-Base interactions energy: -204.668 where: short stacking energy: -85.425 Base-Backbone interact. energy: -0.785 local terms energy: -110.366884 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -327.541554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.541554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.541554 (E_RNA) where: Base-Base interactions energy: -219.661 where: short stacking energy: -92.217 Base-Backbone interact. energy: -0.078 local terms energy: -107.802616 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -118.633798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.633798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.633798 (E_RNA) where: Base-Base interactions energy: -39.187 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.197 local terms energy: -79.250070 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -9.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -134.831049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.831049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.831049 (E_RNA) where: Base-Base interactions energy: -55.565 where: short stacking energy: -53.854 Base-Backbone interact. energy: -0.107 local terms energy: -79.159089 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -125.771732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.771732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.771732 (E_RNA) where: Base-Base interactions energy: -54.435 where: short stacking energy: -37.888 Base-Backbone interact. energy: 1.441 local terms energy: -72.777572 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -101.891057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.891057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.891057 (E_RNA) where: Base-Base interactions energy: -33.174 where: short stacking energy: -31.036 Base-Backbone interact. energy: 0.808 local terms energy: -69.525115 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: 2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -388.664800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.664800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.664800 (E_RNA) where: Base-Base interactions energy: -259.135 where: short stacking energy: -118.227 Base-Backbone interact. energy: -0.042 local terms energy: -129.487510 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -382.059186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.059186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.059186 (E_RNA) where: Base-Base interactions energy: -260.111 where: short stacking energy: -118.268 Base-Backbone interact. energy: -0.005 local terms energy: -121.943000 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -382.386780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.386780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.386780 (E_RNA) where: Base-Base interactions energy: -252.991 where: short stacking energy: -114.593 Base-Backbone interact. energy: -0.037 local terms energy: -129.358902 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -335.676033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.676033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.676033 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.642 local terms energy: -100.398671 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -26.408 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: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -324.652076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.652076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.652076 (E_RNA) where: Base-Base interactions energy: -218.208 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.727 local terms energy: -105.716722 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -316.474952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.474952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.474952 (E_RNA) where: Base-Base interactions energy: -217.659 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.009 local terms energy: -98.807286 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -128.106474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.106474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.106474 (E_RNA) where: Base-Base interactions energy: -56.112 where: short stacking energy: -45.904 Base-Backbone interact. energy: -0.466 local terms energy: -71.528908 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -13.136 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: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -118.919663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.919663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.919663 (E_RNA) where: Base-Base interactions energy: -46.166 where: short stacking energy: -39.731 Base-Backbone interact. energy: 0.560 local terms energy: -73.312737 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -2.539 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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -112.345405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.345405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.345405 (E_RNA) where: Base-Base interactions energy: -37.947 where: short stacking energy: -25.451 Base-Backbone interact. energy: -2.626 local terms energy: -71.772914 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: 2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -107.754903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.754903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.754903 (E_RNA) where: Base-Base interactions energy: -39.485 where: short stacking energy: -28.133 Base-Backbone interact. energy: -0.624 local terms energy: -67.645502 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -13.784 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: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -396.751110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.751110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.751110 (E_RNA) where: Base-Base interactions energy: -266.942 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.009 local terms energy: -129.799568 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -371.828166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.828166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.828166 (E_RNA) where: Base-Base interactions energy: -245.058 where: short stacking energy: -107.702 Base-Backbone interact. energy: 0.014 local terms energy: -126.784218 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -32.584 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -381.163368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.163368 (E_RNA) where: Base-Base interactions energy: -256.686 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.019 local terms energy: -124.458195 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -34.290 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: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -335.689042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.689042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.689042 (E_RNA) where: Base-Base interactions energy: -237.883 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.605 local terms energy: -97.200935 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -336.686444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.686444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.686444 (E_RNA) where: Base-Base interactions energy: -222.515 where: short stacking energy: -102.971 Base-Backbone interact. energy: -0.783 local terms energy: -113.387690 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -338.800732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.800732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.800732 (E_RNA) where: Base-Base interactions energy: -223.467 where: short stacking energy: -102.526 Base-Backbone interact. energy: -0.632 local terms energy: -114.702021 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -146.611959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.611959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.611959 (E_RNA) where: Base-Base interactions energy: -62.196 where: short stacking energy: -50.600 Base-Backbone interact. energy: -0.150 local terms energy: -84.266712 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -124.810618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.810618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.810618 (E_RNA) where: Base-Base interactions energy: -57.263 where: short stacking energy: -48.048 Base-Backbone interact. energy: 1.011 local terms energy: -68.558349 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -5.628 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: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -138.974648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.974648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.974648 (E_RNA) where: Base-Base interactions energy: -65.857 where: short stacking energy: -42.039 Base-Backbone interact. energy: -1.575 local terms energy: -71.542484 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -107.273072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.273072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.273072 (E_RNA) where: Base-Base interactions energy: -43.114 where: short stacking energy: -39.726 Base-Backbone interact. energy: -0.562 local terms energy: -63.596989 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -395.735133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.735133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.735133 (E_RNA) where: Base-Base interactions energy: -265.130 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.215 local terms energy: -130.390515 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -36.252 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -379.880312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.880312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.880312 (E_RNA) where: Base-Base interactions energy: -251.011 where: short stacking energy: -114.923 Base-Backbone interact. energy: -0.099 local terms energy: -128.770333 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -361.016903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.016903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.016903 (E_RNA) where: Base-Base interactions energy: -247.577 where: short stacking energy: -107.457 Base-Backbone interact. energy: -0.001 local terms energy: -113.438322 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -326.291118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.291118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.291118 (E_RNA) where: Base-Base interactions energy: -219.300 where: short stacking energy: -90.189 Base-Backbone interact. energy: -0.348 local terms energy: -106.643284 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -335.316199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.316199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.316199 (E_RNA) where: Base-Base interactions energy: -222.860 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.101 local terms energy: -112.355097 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -334.770921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.770921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.770921 (E_RNA) where: Base-Base interactions energy: -232.568 where: short stacking energy: -95.584 Base-Backbone interact. energy: -0.176 local terms energy: -102.027842 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -28.267 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: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -127.691714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.691714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.691714 (E_RNA) where: Base-Base interactions energy: -62.573 where: short stacking energy: -46.953 Base-Backbone interact. energy: -0.777 local terms energy: -64.341538 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -3.856 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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -118.939152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.939152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.939152 (E_RNA) where: Base-Base interactions energy: -42.333 where: short stacking energy: -39.321 Base-Backbone interact. energy: -0.161 local terms energy: -76.444772 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -111.281453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.281453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.281453 (E_RNA) where: Base-Base interactions energy: -46.174 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.361 local terms energy: -64.745641 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -99.896632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.896632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.896632 (E_RNA) where: Base-Base interactions energy: -35.418 where: short stacking energy: -35.418 Base-Backbone interact. energy: -0.343 local terms energy: -64.135885 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -1.562 tors. eta vs tors. theta energy: -0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -394.564903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.564903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.564903 (E_RNA) where: Base-Base interactions energy: -274.374 where: short stacking energy: -120.820 Base-Backbone interact. energy: -0.062 local terms energy: -120.128156 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -372.998914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.998914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.998914 (E_RNA) where: Base-Base interactions energy: -251.647 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.913 local terms energy: -120.438099 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -382.143009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.143009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.143009 (E_RNA) where: Base-Base interactions energy: -255.543 where: short stacking energy: -116.129 Base-Backbone interact. energy: 0.135 local terms energy: -126.735256 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -345.335682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.335682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.335682 (E_RNA) where: Base-Base interactions energy: -240.463 where: short stacking energy: -97.398 Base-Backbone interact. energy: -0.369 local terms energy: -104.503833 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -322.186367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.186367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.186367 (E_RNA) where: Base-Base interactions energy: -215.235 where: short stacking energy: -96.702 Base-Backbone interact. energy: -0.025 local terms energy: -106.926120 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -24.679 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: 113 Temperature: 1.150000 Total energy: -331.409919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.409919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.409919 (E_RNA) where: Base-Base interactions energy: -221.781 where: short stacking energy: -97.176 Base-Backbone interact. energy: -0.095 local terms energy: -109.533933 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -150.783615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.783615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.783615 (E_RNA) where: Base-Base interactions energy: -76.637 where: short stacking energy: -47.298 Base-Backbone interact. energy: -0.327 local terms energy: -73.819593 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -130.840540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.840540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.840540 (E_RNA) where: Base-Base interactions energy: -63.187 where: short stacking energy: -38.479 Base-Backbone interact. energy: -0.867 local terms energy: -66.786697 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: 4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -105.419946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.419946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.419946 (E_RNA) where: Base-Base interactions energy: -36.045 where: short stacking energy: -32.601 Base-Backbone interact. energy: 1.162 local terms energy: -70.537069 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -8.596 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -116.181271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.181271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.181271 (E_RNA) where: Base-Base interactions energy: -42.709 where: short stacking energy: -36.852 Base-Backbone interact. energy: -0.920 local terms energy: -72.552052 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: 1.800 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: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -393.139787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.139787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.139787 (E_RNA) where: Base-Base interactions energy: -269.957 where: short stacking energy: -122.622 Base-Backbone interact. energy: -0.007 local terms energy: -123.175698 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -397.146101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.146101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.146101 (E_RNA) where: Base-Base interactions energy: -261.754 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.011 local terms energy: -135.381539 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -345.979995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.979995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.979995 (E_RNA) where: Base-Base interactions energy: -249.699 where: short stacking energy: -99.050 Base-Backbone interact. energy: -0.519 local terms energy: -95.761854 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -370.786342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.786342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.786342 (E_RNA) where: Base-Base interactions energy: -252.367 where: short stacking energy: -107.647 Base-Backbone interact. energy: -1.153 local terms energy: -117.265740 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -321.089317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.089317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.089317 (E_RNA) where: Base-Base interactions energy: -212.942 where: short stacking energy: -89.873 Base-Backbone interact. energy: -0.618 local terms energy: -107.529337 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -28.821 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: 114 Temperature: 1.150000 Total energy: -322.801512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.801512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.801512 (E_RNA) where: Base-Base interactions energy: -217.030 where: short stacking energy: -87.830 Base-Backbone interact. energy: 1.004 local terms energy: -106.775766 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -24.719 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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -154.715587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.715587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.715587 (E_RNA) where: Base-Base interactions energy: -75.997 where: short stacking energy: -39.058 Base-Backbone interact. energy: 1.199 local terms energy: -79.917140 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -2.890 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -125.824986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.824986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.824986 (E_RNA) where: Base-Base interactions energy: -35.838 where: short stacking energy: -34.789 Base-Backbone interact. energy: -0.345 local terms energy: -89.642330 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -5.104 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -109.936732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.936732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.936732 (E_RNA) where: Base-Base interactions energy: -27.540 where: short stacking energy: -25.783 Base-Backbone interact. energy: -0.388 local terms energy: -82.007917 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -12.656 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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -103.518395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.518395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.518395 (E_RNA) where: Base-Base interactions energy: -32.502 where: short stacking energy: -31.006 Base-Backbone interact. energy: -0.223 local terms energy: -70.793871 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: 0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -388.892231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.892231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.892231 (E_RNA) where: Base-Base interactions energy: -266.401 where: short stacking energy: -118.478 Base-Backbone interact. energy: -0.075 local terms energy: -122.415615 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -32.478 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: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -385.594927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.594927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.594927 (E_RNA) where: Base-Base interactions energy: -267.412 where: short stacking energy: -122.845 Base-Backbone interact. energy: -0.008 local terms energy: -118.174669 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -348.384465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.384465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.384465 (E_RNA) where: Base-Base interactions energy: -235.422 where: short stacking energy: -100.570 Base-Backbone interact. energy: -0.507 local terms energy: -112.456070 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -359.037798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.037798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.037798 (E_RNA) where: Base-Base interactions energy: -246.555 where: short stacking energy: -110.731 Base-Backbone interact. energy: -0.312 local terms energy: -112.171148 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -338.438201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.438201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.438201 (E_RNA) where: Base-Base interactions energy: -218.705 where: short stacking energy: -99.757 Base-Backbone interact. energy: -0.055 local terms energy: -119.678345 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -35.577 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -327.395531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.395531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.395531 (E_RNA) where: Base-Base interactions energy: -232.151 where: short stacking energy: -94.233 Base-Backbone interact. energy: -0.684 local terms energy: -94.559994 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -22.961 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: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -179.849734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.849734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.849734 (E_RNA) where: Base-Base interactions energy: -98.317 where: short stacking energy: -50.358 Base-Backbone interact. energy: -0.231 local terms energy: -81.301573 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -11.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -120.991169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.991169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.991169 (E_RNA) where: Base-Base interactions energy: -57.281 where: short stacking energy: -29.799 Base-Backbone interact. energy: -0.483 local terms energy: -63.227317 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -109.937871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.937871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.937871 (E_RNA) where: Base-Base interactions energy: -40.414 where: short stacking energy: -33.985 Base-Backbone interact. energy: -0.259 local terms energy: -69.264630 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: 1.384 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: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -111.248556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.248556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.248556 (E_RNA) where: Base-Base interactions energy: -44.482 where: short stacking energy: -30.549 Base-Backbone interact. energy: -0.394 local terms energy: -66.372910 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -12.192 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: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -395.029779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.029779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.029779 (E_RNA) where: Base-Base interactions energy: -273.643 where: short stacking energy: -123.974 Base-Backbone interact. energy: -0.049 local terms energy: -121.336914 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -396.358596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.358596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.358596 (E_RNA) where: Base-Base interactions energy: -271.038 where: short stacking energy: -120.904 Base-Backbone interact. energy: -0.005 local terms energy: -125.315250 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -391.801646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.801646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.801646 (E_RNA) where: Base-Base interactions energy: -265.910 where: short stacking energy: -117.065 Base-Backbone interact. energy: -0.001 local terms energy: -125.890147 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -33.787 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: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -356.904366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.904366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.904366 (E_RNA) where: Base-Base interactions energy: -239.046 where: short stacking energy: -88.389 Base-Backbone interact. energy: 0.192 local terms energy: -118.049554 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -339.383005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.383005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.383005 (E_RNA) where: Base-Base interactions energy: -241.089 where: short stacking energy: -101.909 Base-Backbone interact. energy: -0.012 local terms energy: -98.281527 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -28.038 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -338.386426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.386426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.386426 (E_RNA) where: Base-Base interactions energy: -240.223 where: short stacking energy: -95.619 Base-Backbone interact. energy: -0.170 local terms energy: -97.993220 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -118.098879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.098879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.098879 (E_RNA) where: Base-Base interactions energy: -50.444 where: short stacking energy: -38.932 Base-Backbone interact. energy: 0.386 local terms energy: -68.041107 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -5.728 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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -165.402763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.402763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.402763 (E_RNA) where: Base-Base interactions energy: -100.318 where: short stacking energy: -53.316 Base-Backbone interact. energy: -1.225 local terms energy: -63.859811 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -7.922 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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -114.090082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.090082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.090082 (E_RNA) where: Base-Base interactions energy: -41.862 where: short stacking energy: -37.986 Base-Backbone interact. energy: -0.094 local terms energy: -72.134228 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -116.179413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.179413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.179413 (E_RNA) where: Base-Base interactions energy: -39.328 where: short stacking energy: -27.152 Base-Backbone interact. energy: 0.249 local terms energy: -77.101110 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: 1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -387.288179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.288179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.288179 (E_RNA) where: Base-Base interactions energy: -253.953 where: short stacking energy: -111.574 Base-Backbone interact. energy: -2.631 local terms energy: -130.703478 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -385.770460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.770460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.770460 (E_RNA) where: Base-Base interactions energy: -265.383 where: short stacking energy: -126.524 Base-Backbone interact. energy: -0.026 local terms energy: -120.360843 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -374.826502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.826502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.826502 (E_RNA) where: Base-Base interactions energy: -255.610 where: short stacking energy: -119.439 Base-Backbone interact. energy: -0.035 local terms energy: -119.181967 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -334.433517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.433517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.433517 (E_RNA) where: Base-Base interactions energy: -230.614 where: short stacking energy: -99.681 Base-Backbone interact. energy: -0.146 local terms energy: -103.672924 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -28.865 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -326.338321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.338321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.338321 (E_RNA) where: Base-Base interactions energy: -222.288 where: short stacking energy: -96.951 Base-Backbone interact. energy: 0.926 local terms energy: -104.975985 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -30.460 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -336.182223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.182223 (E_RNA) where: Base-Base interactions energy: -240.972 where: short stacking energy: -91.367 Base-Backbone interact. energy: 0.077 local terms energy: -95.287718 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -134.877072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.877072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.877072 (E_RNA) where: Base-Base interactions energy: -59.217 where: short stacking energy: -29.621 Base-Backbone interact. energy: 0.499 local terms energy: -76.159897 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -141.146024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.146024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.146024 (E_RNA) where: Base-Base interactions energy: -60.427 where: short stacking energy: -59.551 Base-Backbone interact. energy: -0.058 local terms energy: -80.661476 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -9.930 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: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -173.336395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.336395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.336395 (E_RNA) where: Base-Base interactions energy: -103.618 where: short stacking energy: -64.149 Base-Backbone interact. energy: -0.925 local terms energy: -68.793557 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -97.979152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.979152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.979152 (E_RNA) where: Base-Base interactions energy: -36.640 where: short stacking energy: -32.002 Base-Backbone interact. energy: 0.212 local terms energy: -61.550267 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -10.535 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -398.687153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.687153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.687153 (E_RNA) where: Base-Base interactions energy: -268.414 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.714 local terms energy: -129.559879 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -369.453262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.453262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.453262 (E_RNA) where: Base-Base interactions energy: -241.636 where: short stacking energy: -105.009 Base-Backbone interact. energy: -0.023 local terms energy: -127.794833 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -358.903718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.903718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.903718 (E_RNA) where: Base-Base interactions energy: -235.327 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.929 local terms energy: -122.647424 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -343.441234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.441234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.441234 (E_RNA) where: Base-Base interactions energy: -239.327 where: short stacking energy: -100.421 Base-Backbone interact. energy: -0.028 local terms energy: -104.086262 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -23.949 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -340.035241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.035241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.035241 (E_RNA) where: Base-Base interactions energy: -237.465 where: short stacking energy: -97.153 Base-Backbone interact. energy: -0.037 local terms energy: -102.533094 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -30.293 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: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -315.772356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.772356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.772356 (E_RNA) where: Base-Base interactions energy: -208.051 where: short stacking energy: -90.013 Base-Backbone interact. energy: -0.223 local terms energy: -107.498587 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -26.121 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -201.205994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.205994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.205994 (E_RNA) where: Base-Base interactions energy: -123.695 where: short stacking energy: -59.133 Base-Backbone interact. energy: -0.391 local terms energy: -77.119863 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -145.779119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.779119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.779119 (E_RNA) where: Base-Base interactions energy: -62.378 where: short stacking energy: -55.580 Base-Backbone interact. energy: -0.784 local terms energy: -82.617592 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -7.001 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: 118 Temperature: 1.300000 Total energy: -124.034579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.034579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.034579 (E_RNA) where: Base-Base interactions energy: -57.281 where: short stacking energy: -37.326 Base-Backbone interact. energy: -0.206 local terms energy: -66.546989 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -170.089720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.089720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.089720 (E_RNA) where: Base-Base interactions energy: -89.733 where: short stacking energy: -55.025 Base-Backbone interact. energy: -0.038 local terms energy: -80.318786 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -392.093007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.093007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.093007 (E_RNA) where: Base-Base interactions energy: -272.691 where: short stacking energy: -127.286 Base-Backbone interact. energy: -0.099 local terms energy: -119.302967 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -375.494835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.494835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.494835 (E_RNA) where: Base-Base interactions energy: -254.166 where: short stacking energy: -111.538 Base-Backbone interact. energy: -0.182 local terms energy: -121.146907 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -33.781 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: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -371.061398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.061398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.061398 (E_RNA) where: Base-Base interactions energy: -247.464 where: short stacking energy: -114.904 Base-Backbone interact. energy: -1.071 local terms energy: -122.526833 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -37.699 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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -328.489050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.489050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.489050 (E_RNA) where: Base-Base interactions energy: -212.998 where: short stacking energy: -94.325 Base-Backbone interact. energy: -0.801 local terms energy: -114.690365 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -324.084463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.084463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.084463 (E_RNA) where: Base-Base interactions energy: -218.749 where: short stacking energy: -97.812 Base-Backbone interact. energy: -2.103 local terms energy: -103.232799 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -311.881664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.881664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.881664 (E_RNA) where: Base-Base interactions energy: -205.229 where: short stacking energy: -83.830 Base-Backbone interact. energy: -0.524 local terms energy: -106.128012 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -20.851 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: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -190.297360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.297360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.297360 (E_RNA) where: Base-Base interactions energy: -102.019 where: short stacking energy: -60.336 Base-Backbone interact. energy: -0.155 local terms energy: -88.123082 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -9.824 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: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -123.996641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.996641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.996641 (E_RNA) where: Base-Base interactions energy: -52.815 where: short stacking energy: -32.866 Base-Backbone interact. energy: 0.261 local terms energy: -71.442638 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -2.280 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: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -109.725498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.725498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.725498 (E_RNA) where: Base-Base interactions energy: -56.687 where: short stacking energy: -36.466 Base-Backbone interact. energy: -0.084 local terms energy: -52.954344 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: 5.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -160.410100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.410100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.410100 (E_RNA) where: Base-Base interactions energy: -85.917 where: short stacking energy: -36.304 Base-Backbone interact. energy: 0.732 local terms energy: -75.225571 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -393.983831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.983831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.983831 (E_RNA) where: Base-Base interactions energy: -263.142 where: short stacking energy: -119.607 Base-Backbone interact. energy: -0.004 local terms energy: -130.838011 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -386.495442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.495442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.495442 (E_RNA) where: Base-Base interactions energy: -268.630 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.850 local terms energy: -117.014711 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -378.670493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.670493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.670493 (E_RNA) where: Base-Base interactions energy: -258.757 where: short stacking energy: -121.094 Base-Backbone interact. energy: -0.316 local terms energy: -119.597889 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -347.502274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.502274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.502274 (E_RNA) where: Base-Base interactions energy: -241.884 where: short stacking energy: -100.707 Base-Backbone interact. energy: 0.766 local terms energy: -106.383735 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -315.470305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.470305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.470305 (E_RNA) where: Base-Base interactions energy: -217.256 where: short stacking energy: -94.108 Base-Backbone interact. energy: -0.118 local terms energy: -98.096269 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -328.120754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.120754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.120754 (E_RNA) where: Base-Base interactions energy: -228.238 where: short stacking energy: -88.952 Base-Backbone interact. energy: 2.409 local terms energy: -102.292188 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -193.601531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.601531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.601531 (E_RNA) where: Base-Base interactions energy: -97.440 where: short stacking energy: -56.506 Base-Backbone interact. energy: -0.398 local terms energy: -95.764162 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -115.334316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.334316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.334316 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -36.093 Base-Backbone interact. energy: -0.375 local terms energy: -69.405663 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -0.685 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: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -119.285224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.285224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.285224 (E_RNA) where: Base-Base interactions energy: -50.598 where: short stacking energy: -40.223 Base-Backbone interact. energy: -0.558 local terms energy: -68.130025 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -109.157972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.157972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.157972 (E_RNA) where: Base-Base interactions energy: -39.173 where: short stacking energy: -21.701 Base-Backbone interact. energy: 0.026 local terms energy: -70.011337 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: 2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -380.599888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.599888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.599888 (E_RNA) where: Base-Base interactions energy: -260.556 where: short stacking energy: -120.865 Base-Backbone interact. energy: -0.650 local terms energy: -119.394043 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -36.267 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -387.487880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.487880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.487880 (E_RNA) where: Base-Base interactions energy: -263.043 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.054 local terms energy: -124.391051 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -34.354 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -377.223076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.223076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.223076 (E_RNA) where: Base-Base interactions energy: -255.416 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.710 local terms energy: -121.096922 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -38.156 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -332.531439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.531439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.531439 (E_RNA) where: Base-Base interactions energy: -221.731 where: short stacking energy: -93.061 Base-Backbone interact. energy: -0.012 local terms energy: -110.787983 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -31.040 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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -309.110262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.110262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.110262 (E_RNA) where: Base-Base interactions energy: -214.594 where: short stacking energy: -93.673 Base-Backbone interact. energy: -0.103 local terms energy: -94.413092 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -337.577923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.577923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.577923 (E_RNA) where: Base-Base interactions energy: -227.368 where: short stacking energy: -98.409 Base-Backbone interact. energy: -0.536 local terms energy: -109.673198 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -190.214460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.214460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.214460 (E_RNA) where: Base-Base interactions energy: -114.217 where: short stacking energy: -71.916 Base-Backbone interact. energy: 0.390 local terms energy: -76.387640 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -130.688100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.688100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.688100 (E_RNA) where: Base-Base interactions energy: -56.133 where: short stacking energy: -37.091 Base-Backbone interact. energy: 2.053 local terms energy: -76.607811 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -124.521529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.521529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.521529 (E_RNA) where: Base-Base interactions energy: -53.519 where: short stacking energy: -53.112 Base-Backbone interact. energy: -0.035 local terms energy: -70.967354 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -112.954304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.954304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.954304 (E_RNA) where: Base-Base interactions energy: -46.948 where: short stacking energy: -42.385 Base-Backbone interact. energy: 2.776 local terms energy: -68.782149 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -7.531 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: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -400.208607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.208607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.208607 (E_RNA) where: Base-Base interactions energy: -271.075 where: short stacking energy: -124.190 Base-Backbone interact. energy: -1.072 local terms energy: -128.062192 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -378.651740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.651740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.651740 (E_RNA) where: Base-Base interactions energy: -256.156 where: short stacking energy: -116.137 Base-Backbone interact. energy: -0.011 local terms energy: -122.484914 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -341.651701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.651701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.651701 (E_RNA) where: Base-Base interactions energy: -228.056 where: short stacking energy: -95.923 Base-Backbone interact. energy: -0.435 local terms energy: -113.160193 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -30.293 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -374.457316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.457316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.457316 (E_RNA) where: Base-Base interactions energy: -260.502 where: short stacking energy: -113.786 Base-Backbone interact. energy: -0.656 local terms energy: -113.298814 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -337.971476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.971476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.971476 (E_RNA) where: Base-Base interactions energy: -219.133 where: short stacking energy: -85.198 Base-Backbone interact. energy: 0.188 local terms energy: -119.026418 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -24.904 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: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -308.407710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.407710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.407710 (E_RNA) where: Base-Base interactions energy: -208.757 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.227 local terms energy: -99.424669 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -13.809 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -216.946259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.946259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.946259 (E_RNA) where: Base-Base interactions energy: -124.720 where: short stacking energy: -68.876 Base-Backbone interact. energy: -0.363 local terms energy: -91.863440 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -11.481 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: 122 Temperature: 1.250000 Total energy: -120.217577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.217577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.217577 (E_RNA) where: Base-Base interactions energy: -42.337 where: short stacking energy: -39.797 Base-Backbone interact. energy: -0.224 local terms energy: -77.657433 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -107.806521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.806521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.806521 (E_RNA) where: Base-Base interactions energy: -47.338 where: short stacking energy: -36.294 Base-Backbone interact. energy: -0.837 local terms energy: -59.631516 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -14.195 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: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -122.085035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.085035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.085035 (E_RNA) where: Base-Base interactions energy: -44.302 where: short stacking energy: -41.227 Base-Backbone interact. energy: 0.297 local terms energy: -78.079557 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -10.164 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: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -396.558342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.558342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.558342 (E_RNA) where: Base-Base interactions energy: -268.310 where: short stacking energy: -121.077 Base-Backbone interact. energy: -2.564 local terms energy: -125.684785 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -37.045 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: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -378.642004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.642004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.642004 (E_RNA) where: Base-Base interactions energy: -257.079 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.004 local terms energy: -121.558342 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -31.278 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -345.230874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.230874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.230874 (E_RNA) where: Base-Base interactions energy: -238.298 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.245 local terms energy: -106.687796 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -28.003 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: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -371.276955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.276955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.276955 (E_RNA) where: Base-Base interactions energy: -252.201 where: short stacking energy: -110.374 Base-Backbone interact. energy: -0.737 local terms energy: -118.339171 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -331.272673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.272673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.272673 (E_RNA) where: Base-Base interactions energy: -223.169 where: short stacking energy: -97.765 Base-Backbone interact. energy: -0.747 local terms energy: -107.356635 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -315.416814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.416814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.416814 (E_RNA) where: Base-Base interactions energy: -214.545 where: short stacking energy: -91.743 Base-Backbone interact. energy: -0.617 local terms energy: -100.254798 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -28.393 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -198.747557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.747557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.747557 (E_RNA) where: Base-Base interactions energy: -112.771 where: short stacking energy: -60.107 Base-Backbone interact. energy: -0.110 local terms energy: -85.866849 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -126.224881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.224881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.224881 (E_RNA) where: Base-Base interactions energy: -49.002 where: short stacking energy: -32.466 Base-Backbone interact. energy: 0.363 local terms energy: -77.586571 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -10.951 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: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -117.867684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.867684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.867684 (E_RNA) where: Base-Base interactions energy: -38.265 where: short stacking energy: -33.095 Base-Backbone interact. energy: 0.265 local terms energy: -79.867111 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -117.922421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.922421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.922421 (E_RNA) where: Base-Base interactions energy: -50.429 where: short stacking energy: -31.615 Base-Backbone interact. energy: 0.455 local terms energy: -67.947616 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -12.993 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -390.080964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.080964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.080964 (E_RNA) where: Base-Base interactions energy: -274.402 where: short stacking energy: -124.374 Base-Backbone interact. energy: -0.281 local terms energy: -115.397272 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -394.399715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.399715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.399715 (E_RNA) where: Base-Base interactions energy: -265.606 where: short stacking energy: -126.438 Base-Backbone interact. energy: -0.317 local terms energy: -128.477435 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -373.405796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.405796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.405796 (E_RNA) where: Base-Base interactions energy: -254.813 where: short stacking energy: -122.008 Base-Backbone interact. energy: -0.016 local terms energy: -118.576869 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -33.866 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -332.010147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.010147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.010147 (E_RNA) where: Base-Base interactions energy: -228.729 where: short stacking energy: -94.164 Base-Backbone interact. energy: -0.617 local terms energy: -102.663434 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -334.222671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.222671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.222671 (E_RNA) where: Base-Base interactions energy: -223.784 where: short stacking energy: -103.851 Base-Backbone interact. energy: -0.171 local terms energy: -110.266876 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -28.051 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -292.302557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.302557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.302557 (E_RNA) where: Base-Base interactions energy: -180.702 where: short stacking energy: -84.889 Base-Backbone interact. energy: -0.040 local terms energy: -111.561217 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -186.423657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.423657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.423657 (E_RNA) where: Base-Base interactions energy: -100.983 where: short stacking energy: -55.199 Base-Backbone interact. energy: -0.276 local terms energy: -85.164093 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -130.873978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.873978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.873978 (E_RNA) where: Base-Base interactions energy: -64.832 where: short stacking energy: -53.662 Base-Backbone interact. energy: -0.107 local terms energy: -65.934775 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -130.547049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.547049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.547049 (E_RNA) where: Base-Base interactions energy: -59.498 where: short stacking energy: -41.780 Base-Backbone interact. energy: 0.049 local terms energy: -71.098799 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -4.902 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -109.235733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.235733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.235733 (E_RNA) where: Base-Base interactions energy: -42.323 where: short stacking energy: -33.116 Base-Backbone interact. energy: -0.388 local terms energy: -66.524701 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: 2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -394.228696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.228696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.228696 (E_RNA) where: Base-Base interactions energy: -264.479 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.576 local terms energy: -129.173388 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -387.292021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.292021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.292021 (E_RNA) where: Base-Base interactions energy: -262.525 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.019 local terms energy: -124.748282 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -376.144791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.144791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.144791 (E_RNA) where: Base-Base interactions energy: -263.167 where: short stacking energy: -116.515 Base-Backbone interact. energy: -1.780 local terms energy: -111.197702 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -34.144 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -346.017767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.017767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.017767 (E_RNA) where: Base-Base interactions energy: -235.632 where: short stacking energy: -106.980 Base-Backbone interact. energy: -0.085 local terms energy: -110.300001 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -34.071 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -311.902318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.902318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.902318 (E_RNA) where: Base-Base interactions energy: -204.465 where: short stacking energy: -87.079 Base-Backbone interact. energy: 0.039 local terms energy: -107.475635 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -314.634853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.634853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.634853 (E_RNA) where: Base-Base interactions energy: -213.632 where: short stacking energy: -87.192 Base-Backbone interact. energy: 2.321 local terms energy: -103.323230 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -213.563788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.563788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.563788 (E_RNA) where: Base-Base interactions energy: -134.161 where: short stacking energy: -67.805 Base-Backbone interact. energy: -0.041 local terms energy: -79.361057 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -15.143 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: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -117.345676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.345676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.345676 (E_RNA) where: Base-Base interactions energy: -45.706 where: short stacking energy: -40.666 Base-Backbone interact. energy: -0.252 local terms energy: -71.387880 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -129.797866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.797866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.797866 (E_RNA) where: Base-Base interactions energy: -62.835 where: short stacking energy: -43.956 Base-Backbone interact. energy: -1.027 local terms energy: -65.936484 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -4.824 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -101.523922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.523922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.523922 (E_RNA) where: Base-Base interactions energy: -41.934 where: short stacking energy: -39.791 Base-Backbone interact. energy: 0.314 local terms energy: -59.904769 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: 3.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -393.975931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.975931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.975931 (E_RNA) where: Base-Base interactions energy: -269.805 where: short stacking energy: -126.093 Base-Backbone interact. energy: -0.284 local terms energy: -123.887592 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -377.574807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.574807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.574807 (E_RNA) where: Base-Base interactions energy: -266.704 where: short stacking energy: -120.350 Base-Backbone interact. energy: -0.573 local terms energy: -110.297831 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -374.712470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.712470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.712470 (E_RNA) where: Base-Base interactions energy: -243.972 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.001 local terms energy: -130.739604 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -33.054 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: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -343.399515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.399515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.399515 (E_RNA) where: Base-Base interactions energy: -225.950 where: short stacking energy: -97.689 Base-Backbone interact. energy: -0.054 local terms energy: -117.395573 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -325.713856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.713856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.713856 (E_RNA) where: Base-Base interactions energy: -222.696 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.091 local terms energy: -102.926586 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -313.719407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.719407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.719407 (E_RNA) where: Base-Base interactions energy: -219.937 where: short stacking energy: -86.169 Base-Backbone interact. energy: 0.442 local terms energy: -94.224158 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -191.953393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.953393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.953393 (E_RNA) where: Base-Base interactions energy: -125.781 where: short stacking energy: -49.278 Base-Backbone interact. energy: -0.884 local terms energy: -65.287519 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -4.802 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: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -148.817071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.817071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.817071 (E_RNA) where: Base-Base interactions energy: -69.126 where: short stacking energy: -56.440 Base-Backbone interact. energy: 0.429 local terms energy: -80.120209 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -8.697 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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -120.320597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.320597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.320597 (E_RNA) where: Base-Base interactions energy: -52.858 where: short stacking energy: -32.551 Base-Backbone interact. energy: -0.263 local terms energy: -67.199868 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -104.471452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.471452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.471452 (E_RNA) where: Base-Base interactions energy: -40.705 where: short stacking energy: -33.664 Base-Backbone interact. energy: -0.713 local terms energy: -63.053843 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -13.945 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: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -388.710996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.710996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.710996 (E_RNA) where: Base-Base interactions energy: -268.596 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.000 local terms energy: -120.115229 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -35.967 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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -386.991551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.991551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.991551 (E_RNA) where: Base-Base interactions energy: -264.254 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.006 local terms energy: -122.732098 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -375.175189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.175189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.175189 (E_RNA) where: Base-Base interactions energy: -253.353 where: short stacking energy: -117.455 Base-Backbone interact. energy: -0.003 local terms energy: -121.819275 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -36.789 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: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -336.415574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.415574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.415574 (E_RNA) where: Base-Base interactions energy: -224.147 where: short stacking energy: -99.412 Base-Backbone interact. energy: -0.104 local terms energy: -112.164102 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -350.504955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.504955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.504955 (E_RNA) where: Base-Base interactions energy: -230.404 where: short stacking energy: -96.394 Base-Backbone interact. energy: -0.179 local terms energy: -119.921237 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -322.571995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.571995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.571995 (E_RNA) where: Base-Base interactions energy: -223.661 where: short stacking energy: -91.461 Base-Backbone interact. energy: -0.152 local terms energy: -98.758933 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -186.631681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.631681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.631681 (E_RNA) where: Base-Base interactions energy: -107.423 where: short stacking energy: -56.956 Base-Backbone interact. energy: -0.383 local terms energy: -78.825198 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -174.828195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.828195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.828195 (E_RNA) where: Base-Base interactions energy: -109.851 where: short stacking energy: -56.467 Base-Backbone interact. energy: 2.139 local terms energy: -67.116808 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -10.564 flat angles P-C4'-P energy: -13.693 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: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -118.615533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.615533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.615533 (E_RNA) where: Base-Base interactions energy: -49.534 where: short stacking energy: -45.978 Base-Backbone interact. energy: -0.293 local terms energy: -68.788784 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -115.385613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.385613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.385613 (E_RNA) where: Base-Base interactions energy: -48.773 where: short stacking energy: -31.826 Base-Backbone interact. energy: 1.014 local terms energy: -67.626751 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -387.118623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.118623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.118623 (E_RNA) where: Base-Base interactions energy: -260.804 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.240 local terms energy: -126.074325 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -379.522362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.522362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.522362 (E_RNA) where: Base-Base interactions energy: -260.569 where: short stacking energy: -122.189 Base-Backbone interact. energy: 1.526 local terms energy: -120.478834 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -381.539148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.539148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.539148 (E_RNA) where: Base-Base interactions energy: -255.494 where: short stacking energy: -122.593 Base-Backbone interact. energy: -0.006 local terms energy: -126.039129 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -351.412049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.412049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.412049 (E_RNA) where: Base-Base interactions energy: -231.641 where: short stacking energy: -99.087 Base-Backbone interact. energy: -0.007 local terms energy: -119.763942 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -29.310 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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -335.223150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.223150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.223150 (E_RNA) where: Base-Base interactions energy: -226.142 where: short stacking energy: -95.550 Base-Backbone interact. energy: -0.106 local terms energy: -108.975051 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -29.538 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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -303.257690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.257690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.257690 (E_RNA) where: Base-Base interactions energy: -205.047 where: short stacking energy: -89.759 Base-Backbone interact. energy: 3.317 local terms energy: -101.527552 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -27.751 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -207.706238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.706238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.706238 (E_RNA) where: Base-Base interactions energy: -134.190 where: short stacking energy: -56.955 Base-Backbone interact. energy: -0.498 local terms energy: -73.018361 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -3.505 tors. eta vs tors. theta energy: -4.095 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: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -218.048925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.048925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.048925 (E_RNA) where: Base-Base interactions energy: -129.713 where: short stacking energy: -62.649 Base-Backbone interact. energy: 1.221 local terms energy: -89.557245 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -125.091548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.091548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.091548 (E_RNA) where: Base-Base interactions energy: -47.611 where: short stacking energy: -32.344 Base-Backbone interact. energy: -1.102 local terms energy: -76.378873 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -110.848077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.848077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.848077 (E_RNA) where: Base-Base interactions energy: -47.586 where: short stacking energy: -41.238 Base-Backbone interact. energy: -0.241 local terms energy: -63.020618 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: 4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -397.449303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.449303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.449303 (E_RNA) where: Base-Base interactions energy: -273.974 where: short stacking energy: -123.230 Base-Backbone interact. energy: 0.168 local terms energy: -123.643512 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -378.347619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.347619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.347619 (E_RNA) where: Base-Base interactions energy: -255.370 where: short stacking energy: -115.962 Base-Backbone interact. energy: -0.082 local terms energy: -122.895883 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -370.204273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.204273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.204273 (E_RNA) where: Base-Base interactions energy: -250.103 where: short stacking energy: -116.167 Base-Backbone interact. energy: -1.000 local terms energy: -119.100804 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -35.607 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: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -337.354292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.354292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.354292 (E_RNA) where: Base-Base interactions energy: -231.780 where: short stacking energy: -88.769 Base-Backbone interact. energy: 1.049 local terms energy: -106.622594 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -338.537884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.537884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.537884 (E_RNA) where: Base-Base interactions energy: -233.009 where: short stacking energy: -86.276 Base-Backbone interact. energy: -0.281 local terms energy: -105.248260 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -304.608015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.608015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.608015 (E_RNA) where: Base-Base interactions energy: -211.315 where: short stacking energy: -77.984 Base-Backbone interact. energy: -1.275 local terms energy: -92.018774 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -14.409 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -250.508098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.508098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.508098 (E_RNA) where: Base-Base interactions energy: -171.029 where: short stacking energy: -69.368 Base-Backbone interact. energy: -0.323 local terms energy: -79.156874 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -190.235311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.235311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.235311 (E_RNA) where: Base-Base interactions energy: -99.958 where: short stacking energy: -52.846 Base-Backbone interact. energy: 0.117 local terms energy: -90.394124 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -130.437813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.437813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.437813 (E_RNA) where: Base-Base interactions energy: -45.299 where: short stacking energy: -31.015 Base-Backbone interact. energy: -0.813 local terms energy: -84.325248 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: 1.021 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: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -113.534714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.534714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.534714 (E_RNA) where: Base-Base interactions energy: -43.754 where: short stacking energy: -35.499 Base-Backbone interact. energy: -0.206 local terms energy: -69.574994 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -391.592878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.592878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.592878 (E_RNA) where: Base-Base interactions energy: -265.205 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.003 local terms energy: -126.384873 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -382.975598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.975598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.975598 (E_RNA) where: Base-Base interactions energy: -257.325 where: short stacking energy: -105.810 Base-Backbone interact. energy: -0.330 local terms energy: -125.321351 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -37.134 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: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -350.980144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.980144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.980144 (E_RNA) where: Base-Base interactions energy: -240.412 where: short stacking energy: -98.449 Base-Backbone interact. energy: -0.075 local terms energy: -110.493616 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -365.632056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.632056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.632056 (E_RNA) where: Base-Base interactions energy: -249.833 where: short stacking energy: -111.149 Base-Backbone interact. energy: -0.437 local terms energy: -115.361448 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -334.170212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.170212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.170212 (E_RNA) where: Base-Base interactions energy: -233.063 where: short stacking energy: -92.931 Base-Backbone interact. energy: -0.871 local terms energy: -100.235534 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -318.244794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.244794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.244794 (E_RNA) where: Base-Base interactions energy: -223.468 where: short stacking energy: -85.928 Base-Backbone interact. energy: -0.565 local terms energy: -94.211255 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -192.020673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.020673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.020673 (E_RNA) where: Base-Base interactions energy: -104.287 where: short stacking energy: -60.113 Base-Backbone interact. energy: 1.327 local terms energy: -89.060404 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -9.386 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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -233.457194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.457194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.457194 (E_RNA) where: Base-Base interactions energy: -149.264 where: short stacking energy: -50.530 Base-Backbone interact. energy: -0.500 local terms energy: -83.692481 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -113.996393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.996393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.996393 (E_RNA) where: Base-Base interactions energy: -38.248 where: short stacking energy: -38.067 Base-Backbone interact. energy: 0.185 local terms energy: -75.933034 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -107.591080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.591080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.591080 (E_RNA) where: Base-Base interactions energy: -53.275 where: short stacking energy: -52.408 Base-Backbone interact. energy: -0.224 local terms energy: -54.092508 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -1.542 tors. eta vs tors. theta energy: -5.467 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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -387.485191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.485191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.485191 (E_RNA) where: Base-Base interactions energy: -262.771 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.010 local terms energy: -124.703875 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -36.830 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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -383.426194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.426194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.426194 (E_RNA) where: Base-Base interactions energy: -261.624 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.002 local terms energy: -121.800060 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -349.543805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.543805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.543805 (E_RNA) where: Base-Base interactions energy: -243.506 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.447 local terms energy: -105.590579 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -27.967 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: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -376.260238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.260238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.260238 (E_RNA) where: Base-Base interactions energy: -255.449 where: short stacking energy: -123.381 Base-Backbone interact. energy: -0.218 local terms energy: -120.593730 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -330.217230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.217230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.217230 (E_RNA) where: Base-Base interactions energy: -226.385 where: short stacking energy: -93.058 Base-Backbone interact. energy: -0.678 local terms energy: -103.154940 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -315.136214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.136214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.136214 (E_RNA) where: Base-Base interactions energy: -213.877 where: short stacking energy: -91.819 Base-Backbone interact. energy: -0.074 local terms energy: -101.185403 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -195.581186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.581186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.581186 (E_RNA) where: Base-Base interactions energy: -118.254 where: short stacking energy: -65.381 Base-Backbone interact. energy: -0.361 local terms energy: -76.966342 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -214.309483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.309483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.309483 (E_RNA) where: Base-Base interactions energy: -135.801 where: short stacking energy: -54.344 Base-Backbone interact. energy: -0.882 local terms energy: -77.626603 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -7.579 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: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -121.765959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.765959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.765959 (E_RNA) where: Base-Base interactions energy: -50.977 where: short stacking energy: -41.868 Base-Backbone interact. energy: 0.031 local terms energy: -70.820165 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -9.618 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -3.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -112.954370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.954370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.954370 (E_RNA) where: Base-Base interactions energy: -49.180 where: short stacking energy: -49.180 Base-Backbone interact. energy: 0.756 local terms energy: -64.530408 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -12.771 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: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -389.995234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.995234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.995234 (E_RNA) where: Base-Base interactions energy: -266.251 where: short stacking energy: -116.007 Base-Backbone interact. energy: -0.025 local terms energy: -123.719244 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -32.609 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: 132 Temperature: 0.950000 Total energy: -382.319960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.319960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.319960 (E_RNA) where: Base-Base interactions energy: -261.732 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.000 local terms energy: -120.588029 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -373.505511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.505511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.505511 (E_RNA) where: Base-Base interactions energy: -251.793 where: short stacking energy: -107.385 Base-Backbone interact. energy: -0.587 local terms energy: -121.125701 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -351.932425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.932425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.932425 (E_RNA) where: Base-Base interactions energy: -235.950 where: short stacking energy: -99.721 Base-Backbone interact. energy: -0.203 local terms energy: -115.779916 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -325.001050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.001050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.001050 (E_RNA) where: Base-Base interactions energy: -216.196 where: short stacking energy: -91.860 Base-Backbone interact. energy: -0.205 local terms energy: -108.599628 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -313.623860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.623860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.623860 (E_RNA) where: Base-Base interactions energy: -209.455 where: short stacking energy: -83.903 Base-Backbone interact. energy: 0.574 local terms energy: -104.743265 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -201.339107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.339107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.339107 (E_RNA) where: Base-Base interactions energy: -122.350 where: short stacking energy: -46.620 Base-Backbone interact. energy: 0.841 local terms energy: -79.830616 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -2.163 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: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -201.271675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.271675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.271675 (E_RNA) where: Base-Base interactions energy: -125.818 where: short stacking energy: -64.031 Base-Backbone interact. energy: 0.384 local terms energy: -75.837961 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -7.002 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: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -120.665463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.665463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.665463 (E_RNA) where: Base-Base interactions energy: -57.382 where: short stacking energy: -36.281 Base-Backbone interact. energy: -0.874 local terms energy: -62.409205 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -6.958 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -7.045 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: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -115.052038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.052038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.052038 (E_RNA) where: Base-Base interactions energy: -42.732 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.175 local terms energy: -72.145193 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -394.077962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.077962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.077962 (E_RNA) where: Base-Base interactions energy: -268.621 where: short stacking energy: -117.346 Base-Backbone interact. energy: -0.645 local terms energy: -124.812032 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -33.979 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: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -377.444248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.444248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.444248 (E_RNA) where: Base-Base interactions energy: -254.182 where: short stacking energy: -116.614 Base-Backbone interact. energy: -0.023 local terms energy: -123.238800 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -363.548197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.548197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.548197 (E_RNA) where: Base-Base interactions energy: -240.002 where: short stacking energy: -108.542 Base-Backbone interact. energy: -0.149 local terms energy: -123.397559 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -33.850 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -333.134035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.134035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.134035 (E_RNA) where: Base-Base interactions energy: -226.076 where: short stacking energy: -100.710 Base-Backbone interact. energy: -0.744 local terms energy: -106.314140 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -335.567052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.567052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.567052 (E_RNA) where: Base-Base interactions energy: -227.379 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.100 local terms energy: -108.088677 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -299.570699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.570699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.570699 (E_RNA) where: Base-Base interactions energy: -199.991 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.390 local terms energy: -99.189817 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -218.381855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.381855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.381855 (E_RNA) where: Base-Base interactions energy: -138.530 where: short stacking energy: -55.915 Base-Backbone interact. energy: -0.272 local terms energy: -79.579434 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -201.230835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.230835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.230835 (E_RNA) where: Base-Base interactions energy: -124.374 where: short stacking energy: -69.005 Base-Backbone interact. energy: -0.177 local terms energy: -76.679436 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -14.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -112.356967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.356967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.356967 (E_RNA) where: Base-Base interactions energy: -51.386 where: short stacking energy: -27.456 Base-Backbone interact. energy: 0.154 local terms energy: -61.124525 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: 5.753 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: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -109.845499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.845499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.845499 (E_RNA) where: Base-Base interactions energy: -48.709 where: short stacking energy: -42.943 Base-Backbone interact. energy: 0.593 local terms energy: -61.729133 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -396.740893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.740893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.740893 (E_RNA) where: Base-Base interactions energy: -271.378 where: short stacking energy: -127.797 Base-Backbone interact. energy: -0.684 local terms energy: -124.678412 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -383.646387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.646387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.646387 (E_RNA) where: Base-Base interactions energy: -259.207 where: short stacking energy: -118.669 Base-Backbone interact. energy: 0.319 local terms energy: -124.758057 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -37.763 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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -380.925762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.925762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.925762 (E_RNA) where: Base-Base interactions energy: -258.890 where: short stacking energy: -125.567 Base-Backbone interact. energy: -0.033 local terms energy: -122.003376 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -338.792038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.792038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.792038 (E_RNA) where: Base-Base interactions energy: -233.947 where: short stacking energy: -95.546 Base-Backbone interact. energy: 0.826 local terms energy: -105.670316 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -329.203589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.203589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.203589 (E_RNA) where: Base-Base interactions energy: -226.127 where: short stacking energy: -102.134 Base-Backbone interact. energy: -0.784 local terms energy: -102.292352 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -316.068679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.068679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.068679 (E_RNA) where: Base-Base interactions energy: -209.085 where: short stacking energy: -89.437 Base-Backbone interact. energy: -0.089 local terms energy: -106.894036 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -185.800778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.800778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.800778 (E_RNA) where: Base-Base interactions energy: -107.944 where: short stacking energy: -59.055 Base-Backbone interact. energy: -0.262 local terms energy: -77.594429 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -9.546 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -120.499640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.499640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.499640 (E_RNA) where: Base-Base interactions energy: -50.018 where: short stacking energy: -38.613 Base-Backbone interact. energy: -1.005 local terms energy: -69.476618 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -121.932711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.932711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.932711 (E_RNA) where: Base-Base interactions energy: -40.802 where: short stacking energy: -40.876 Base-Backbone interact. energy: 0.813 local terms energy: -81.943756 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -10.465 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: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -109.324791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.324791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.324791 (E_RNA) where: Base-Base interactions energy: -54.347 where: short stacking energy: -30.777 Base-Backbone interact. energy: 1.107 local terms energy: -56.085319 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -4.029 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: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -390.837862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.837862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.837862 (E_RNA) where: Base-Base interactions energy: -265.977 where: short stacking energy: -121.343 Base-Backbone interact. energy: -0.034 local terms energy: -124.827046 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -388.893937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.893937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.893937 (E_RNA) where: Base-Base interactions energy: -263.992 where: short stacking energy: -123.602 Base-Backbone interact. energy: -1.285 local terms energy: -123.617596 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -382.947048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.947048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.947048 (E_RNA) where: Base-Base interactions energy: -259.232 where: short stacking energy: -118.106 Base-Backbone interact. energy: 0.670 local terms energy: -124.385325 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -38.865 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: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -331.515621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.515621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.515621 (E_RNA) where: Base-Base interactions energy: -221.364 where: short stacking energy: -98.038 Base-Backbone interact. energy: -0.159 local terms energy: -109.992837 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -333.872978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.872978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.872978 (E_RNA) where: Base-Base interactions energy: -225.225 where: short stacking energy: -87.634 Base-Backbone interact. energy: -1.004 local terms energy: -107.643592 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -283.761862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.761862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.761862 (E_RNA) where: Base-Base interactions energy: -203.342 where: short stacking energy: -84.214 Base-Backbone interact. energy: 0.009 local terms energy: -80.428239 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -171.833857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.833857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.833857 (E_RNA) where: Base-Base interactions energy: -92.569 where: short stacking energy: -46.874 Base-Backbone interact. energy: -0.225 local terms energy: -79.040408 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -127.726519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.726519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.726519 (E_RNA) where: Base-Base interactions energy: -51.244 where: short stacking energy: -50.081 Base-Backbone interact. energy: -0.845 local terms energy: -75.637481 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -117.459863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.459863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.459863 (E_RNA) where: Base-Base interactions energy: -42.002 where: short stacking energy: -20.513 Base-Backbone interact. energy: -0.702 local terms energy: -74.756447 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -112.036950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.036950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.036950 (E_RNA) where: Base-Base interactions energy: -42.434 where: short stacking energy: -25.950 Base-Backbone interact. energy: 1.363 local terms energy: -70.966350 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -395.568408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.568408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.568408 (E_RNA) where: Base-Base interactions energy: -267.690 where: short stacking energy: -121.608 Base-Backbone interact. energy: -0.497 local terms energy: -127.381272 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -37.571 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: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -377.789665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.789665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.789665 (E_RNA) where: Base-Base interactions energy: -260.809 where: short stacking energy: -114.995 Base-Backbone interact. energy: -0.009 local terms energy: -116.972235 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -376.800373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.800373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.800373 (E_RNA) where: Base-Base interactions energy: -262.833 where: short stacking energy: -118.922 Base-Backbone interact. energy: 0.304 local terms energy: -114.271080 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -331.835601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.835601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.835601 (E_RNA) where: Base-Base interactions energy: -215.665 where: short stacking energy: -88.194 Base-Backbone interact. energy: -0.609 local terms energy: -115.560957 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -26.549 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: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -310.966820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.966820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.966820 (E_RNA) where: Base-Base interactions energy: -201.907 where: short stacking energy: -92.237 Base-Backbone interact. energy: -0.395 local terms energy: -108.665477 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -322.341073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.341073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.341073 (E_RNA) where: Base-Base interactions energy: -217.837 where: short stacking energy: -91.487 Base-Backbone interact. energy: -0.180 local terms energy: -104.323464 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -26.957 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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -208.424982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.424982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.424982 (E_RNA) where: Base-Base interactions energy: -132.125 where: short stacking energy: -50.740 Base-Backbone interact. energy: -0.256 local terms energy: -76.044621 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -140.907797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.907797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.907797 (E_RNA) where: Base-Base interactions energy: -59.237 where: short stacking energy: -50.689 Base-Backbone interact. energy: -0.197 local terms energy: -81.472840 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -133.494481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.494481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.494481 (E_RNA) where: Base-Base interactions energy: -46.225 where: short stacking energy: -42.369 Base-Backbone interact. energy: -0.190 local terms energy: -87.080126 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -98.376681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.376681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.376681 (E_RNA) where: Base-Base interactions energy: -28.943 where: short stacking energy: -27.639 Base-Backbone interact. energy: -0.565 local terms energy: -68.868062 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: 3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -395.282667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.282667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.282667 (E_RNA) where: Base-Base interactions energy: -276.304 where: short stacking energy: -127.404 Base-Backbone interact. energy: -0.575 local terms energy: -118.403594 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -389.698366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.698366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.698366 (E_RNA) where: Base-Base interactions energy: -265.592 where: short stacking energy: -119.799 Base-Backbone interact. energy: -1.910 local terms energy: -122.196096 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -374.688391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.688391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.688391 (E_RNA) where: Base-Base interactions energy: -262.266 where: short stacking energy: -116.358 Base-Backbone interact. energy: -0.066 local terms energy: -112.356423 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -339.308678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.308678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.308678 (E_RNA) where: Base-Base interactions energy: -232.044 where: short stacking energy: -88.723 Base-Backbone interact. energy: -0.067 local terms energy: -107.197835 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -13.708 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: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -315.467688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.467688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.467688 (E_RNA) where: Base-Base interactions energy: -208.970 where: short stacking energy: -93.402 Base-Backbone interact. energy: -0.209 local terms energy: -106.289237 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -327.470444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.470444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.470444 (E_RNA) where: Base-Base interactions energy: -225.909 where: short stacking energy: -89.842 Base-Backbone interact. energy: -0.054 local terms energy: -101.507636 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -27.334 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: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -215.177662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.177662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.177662 (E_RNA) where: Base-Base interactions energy: -131.473 where: short stacking energy: -62.366 Base-Backbone interact. energy: -0.632 local terms energy: -83.072252 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -10.342 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: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -118.476967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.476967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.476967 (E_RNA) where: Base-Base interactions energy: -39.652 where: short stacking energy: -32.838 Base-Backbone interact. energy: 0.751 local terms energy: -79.575928 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -115.517912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.517912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.517912 (E_RNA) where: Base-Base interactions energy: -57.087 where: short stacking energy: -35.834 Base-Backbone interact. energy: -0.193 local terms energy: -58.238065 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -1.645 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -107.868714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.868714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.868714 (E_RNA) where: Base-Base interactions energy: -42.890 where: short stacking energy: -37.308 Base-Backbone interact. energy: -0.302 local terms energy: -64.675958 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -395.915669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.915669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.915669 (E_RNA) where: Base-Base interactions energy: -271.872 where: short stacking energy: -129.461 Base-Backbone interact. energy: -0.328 local terms energy: -123.715965 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -401.054995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.054995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.054995 (E_RNA) where: Base-Base interactions energy: -267.718 where: short stacking energy: -125.046 Base-Backbone interact. energy: -0.189 local terms energy: -133.147372 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -370.390363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.390363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.390363 (E_RNA) where: Base-Base interactions energy: -246.738 where: short stacking energy: -99.758 Base-Backbone interact. energy: -2.264 local terms energy: -121.388843 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -33.568 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -345.703678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.703678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.703678 (E_RNA) where: Base-Base interactions energy: -242.805 where: short stacking energy: -101.730 Base-Backbone interact. energy: 0.075 local terms energy: -102.973213 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -326.741789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.741789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.741789 (E_RNA) where: Base-Base interactions energy: -216.797 where: short stacking energy: -88.240 Base-Backbone interact. energy: -0.775 local terms energy: -109.169201 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -299.572846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.572846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.572846 (E_RNA) where: Base-Base interactions energy: -200.675 where: short stacking energy: -90.848 Base-Backbone interact. energy: 2.394 local terms energy: -101.292795 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -218.131107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.131107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.131107 (E_RNA) where: Base-Base interactions energy: -130.377 where: short stacking energy: -61.570 Base-Backbone interact. energy: -0.517 local terms energy: -87.237074 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -117.784497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.784497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.784497 (E_RNA) where: Base-Base interactions energy: -42.302 where: short stacking energy: -36.521 Base-Backbone interact. energy: 0.356 local terms energy: -75.838253 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -107.844675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.844675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.844675 (E_RNA) where: Base-Base interactions energy: -30.635 where: short stacking energy: -26.763 Base-Backbone interact. energy: 0.482 local terms energy: -77.692194 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -140.637100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.637100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.637100 (E_RNA) where: Base-Base interactions energy: -72.419 where: short stacking energy: -43.454 Base-Backbone interact. energy: -0.257 local terms energy: -67.960799 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -12.036 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: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -382.774449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.774449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.774449 (E_RNA) where: Base-Base interactions energy: -260.894 where: short stacking energy: -115.355 Base-Backbone interact. energy: -0.025 local terms energy: -121.855659 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -383.489594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.489594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.489594 (E_RNA) where: Base-Base interactions energy: -261.398 where: short stacking energy: -113.892 Base-Backbone interact. energy: -0.280 local terms energy: -121.811712 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -385.037235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.037235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.037235 (E_RNA) where: Base-Base interactions energy: -262.673 where: short stacking energy: -107.765 Base-Backbone interact. energy: -1.184 local terms energy: -121.179975 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -32.249 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: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -348.098375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.098375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.098375 (E_RNA) where: Base-Base interactions energy: -233.590 where: short stacking energy: -98.688 Base-Backbone interact. energy: -0.918 local terms energy: -113.589843 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -28.666 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -323.508410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.508410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.508410 (E_RNA) where: Base-Base interactions energy: -217.130 where: short stacking energy: -91.636 Base-Backbone interact. energy: -0.276 local terms energy: -106.102363 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -317.267743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.267743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.267743 (E_RNA) where: Base-Base interactions energy: -204.280 where: short stacking energy: -100.286 Base-Backbone interact. energy: -0.142 local terms energy: -112.845746 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -247.442090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.442090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.442090 (E_RNA) where: Base-Base interactions energy: -143.454 where: short stacking energy: -59.047 Base-Backbone interact. energy: 0.391 local terms energy: -104.378719 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -24.104 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -120.113054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.113054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.113054 (E_RNA) where: Base-Base interactions energy: -44.756 where: short stacking energy: -39.817 Base-Backbone interact. energy: -0.793 local terms energy: -74.563354 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -11.502 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: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -113.868028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.868028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.868028 (E_RNA) where: Base-Base interactions energy: -42.783 where: short stacking energy: -42.783 Base-Backbone interact. energy: -0.949 local terms energy: -70.136535 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -6.105 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -110.649677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.649677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.649677 (E_RNA) where: Base-Base interactions energy: -33.142 where: short stacking energy: -33.142 Base-Backbone interact. energy: -0.190 local terms energy: -77.317910 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -15.895 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: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -394.485225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.485225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.485225 (E_RNA) where: Base-Base interactions energy: -264.863 where: short stacking energy: -120.884 Base-Backbone interact. energy: -0.010 local terms energy: -129.612313 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -377.142598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.142598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.142598 (E_RNA) where: Base-Base interactions energy: -254.308 where: short stacking energy: -112.990 Base-Backbone interact. energy: -0.083 local terms energy: -122.751970 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -373.348336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.348336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.348336 (E_RNA) where: Base-Base interactions energy: -255.833 where: short stacking energy: -116.374 Base-Backbone interact. energy: -0.003 local terms energy: -117.512253 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -34.441 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -341.675424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.675424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.675424 (E_RNA) where: Base-Base interactions energy: -237.612 where: short stacking energy: -92.425 Base-Backbone interact. energy: -0.338 local terms energy: -103.725547 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -24.980 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: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -341.629533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.629533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.629533 (E_RNA) where: Base-Base interactions energy: -228.136 where: short stacking energy: -91.201 Base-Backbone interact. energy: -0.618 local terms energy: -112.875659 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -336.426503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.426503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.426503 (E_RNA) where: Base-Base interactions energy: -234.737 where: short stacking energy: -102.898 Base-Backbone interact. energy: -0.089 local terms energy: -101.601187 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -32.233 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -278.426323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.426323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.426323 (E_RNA) where: Base-Base interactions energy: -187.552 where: short stacking energy: -80.523 Base-Backbone interact. energy: -0.117 local terms energy: -90.757153 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -15.336 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -139.389720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.389720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.389720 (E_RNA) where: Base-Base interactions energy: -62.326 where: short stacking energy: -31.547 Base-Backbone interact. energy: -0.183 local terms energy: -76.880568 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -3.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -118.167323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.167323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.167323 (E_RNA) where: Base-Base interactions energy: -33.326 where: short stacking energy: -33.326 Base-Backbone interact. energy: -0.520 local terms energy: -84.321080 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: 1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -104.979301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.979301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.979301 (E_RNA) where: Base-Base interactions energy: -44.264 where: short stacking energy: -37.452 Base-Backbone interact. energy: -0.173 local terms energy: -60.542445 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -10.538 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: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -376.848871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.848871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.848871 (E_RNA) where: Base-Base interactions energy: -253.104 where: short stacking energy: -113.829 Base-Backbone interact. energy: -1.268 local terms energy: -122.476574 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -384.453878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.453878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.453878 (E_RNA) where: Base-Base interactions energy: -262.859 where: short stacking energy: -116.140 Base-Backbone interact. energy: -0.028 local terms energy: -121.566513 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -385.272021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.272021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.272021 (E_RNA) where: Base-Base interactions energy: -257.906 where: short stacking energy: -114.753 Base-Backbone interact. energy: -0.671 local terms energy: -126.694883 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -348.804315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.804315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.804315 (E_RNA) where: Base-Base interactions energy: -239.625 where: short stacking energy: -100.272 Base-Backbone interact. energy: -1.174 local terms energy: -108.005364 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -30.381 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: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -329.431237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.431237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.431237 (E_RNA) where: Base-Base interactions energy: -226.008 where: short stacking energy: -101.108 Base-Backbone interact. energy: 0.216 local terms energy: -103.639236 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -26.297 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -311.486546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.486546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.486546 (E_RNA) where: Base-Base interactions energy: -209.031 where: short stacking energy: -86.698 Base-Backbone interact. energy: 0.946 local terms energy: -103.401865 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -322.878397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.878397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.878397 (E_RNA) where: Base-Base interactions energy: -217.194 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.192 local terms energy: -105.492542 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -139.949895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.949895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.949895 (E_RNA) where: Base-Base interactions energy: -81.001 where: short stacking energy: -46.716 Base-Backbone interact. energy: 3.290 local terms energy: -62.239176 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -10.331 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -114.393381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.393381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.393381 (E_RNA) where: Base-Base interactions energy: -49.872 where: short stacking energy: -30.433 Base-Backbone interact. energy: 3.581 local terms energy: -68.102309 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: 8.361 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -118.992112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.992112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.992112 (E_RNA) where: Base-Base interactions energy: -47.165 where: short stacking energy: -44.428 Base-Backbone interact. energy: -0.412 local terms energy: -71.415404 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -9.479 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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -392.861086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.861086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.861086 (E_RNA) where: Base-Base interactions energy: -264.941 where: short stacking energy: -124.714 Base-Backbone interact. energy: -0.681 local terms energy: -127.238562 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -392.711969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.711969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711969 (E_RNA) where: Base-Base interactions energy: -270.185 where: short stacking energy: -127.694 Base-Backbone interact. energy: -0.283 local terms energy: -122.244436 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -38.562 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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -379.189695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.189695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.189695 (E_RNA) where: Base-Base interactions energy: -251.997 where: short stacking energy: -111.830 Base-Backbone interact. energy: -1.395 local terms energy: -125.797540 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -35.910 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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -344.923420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.923420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923420 (E_RNA) where: Base-Base interactions energy: -228.950 where: short stacking energy: -90.901 Base-Backbone interact. energy: -0.561 local terms energy: -115.412521 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -328.378012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.378012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.378012 (E_RNA) where: Base-Base interactions energy: -219.065 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.088 local terms energy: -109.225467 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -29.138 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -322.235481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.235481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.235481 (E_RNA) where: Base-Base interactions energy: -214.331 where: short stacking energy: -85.167 Base-Backbone interact. energy: -0.240 local terms energy: -107.664545 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -327.047892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.047892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.047892 (E_RNA) where: Base-Base interactions energy: -225.861 where: short stacking energy: -94.858 Base-Backbone interact. energy: -1.325 local terms energy: -99.862677 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -121.412117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.412117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.412117 (E_RNA) where: Base-Base interactions energy: -57.640 where: short stacking energy: -51.459 Base-Backbone interact. energy: -0.377 local terms energy: -63.394969 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -3.922 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: 142 Temperature: 1.300000 Total energy: -109.953161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.953161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.953161 (E_RNA) where: Base-Base interactions energy: -43.571 where: short stacking energy: -40.610 Base-Backbone interact. energy: 0.146 local terms energy: -66.528246 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -111.935463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.935463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.935463 (E_RNA) where: Base-Base interactions energy: -37.548 where: short stacking energy: -26.058 Base-Backbone interact. energy: 0.163 local terms energy: -74.550172 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -394.979481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.979481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.979481 (E_RNA) where: Base-Base interactions energy: -257.077 where: short stacking energy: -120.514 Base-Backbone interact. energy: -3.028 local terms energy: -134.874793 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -382.252806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.252806 (E_RNA) where: Base-Base interactions energy: -264.326 where: short stacking energy: -122.607 Base-Backbone interact. energy: -0.724 local terms energy: -117.202652 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -378.682783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.682783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.682783 (E_RNA) where: Base-Base interactions energy: -253.668 where: short stacking energy: -110.867 Base-Backbone interact. energy: -0.054 local terms energy: -124.961514 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -326.640971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.640971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.640971 (E_RNA) where: Base-Base interactions energy: -219.099 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.349 local terms energy: -107.192419 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -324.318952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.318952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.318952 (E_RNA) where: Base-Base interactions energy: -226.737 where: short stacking energy: -89.896 Base-Backbone interact. energy: -0.909 local terms energy: -96.673092 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -324.700828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.700828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.700828 (E_RNA) where: Base-Base interactions energy: -215.281 where: short stacking energy: -91.932 Base-Backbone interact. energy: -0.034 local terms energy: -109.385664 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -302.782098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.782098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.782098 (E_RNA) where: Base-Base interactions energy: -203.258 where: short stacking energy: -75.331 Base-Backbone interact. energy: -0.070 local terms energy: -99.454615 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -124.821567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.821567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.821567 (E_RNA) where: Base-Base interactions energy: -42.062 where: short stacking energy: -38.216 Base-Backbone interact. energy: 0.087 local terms energy: -82.846347 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -4.408 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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -116.935944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.935944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.935944 (E_RNA) where: Base-Base interactions energy: -44.902 where: short stacking energy: -23.309 Base-Backbone interact. energy: 0.189 local terms energy: -72.222994 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: 6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -126.600195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.600195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.600195 (E_RNA) where: Base-Base interactions energy: -56.169 where: short stacking energy: -20.664 Base-Backbone interact. energy: 2.859 local terms energy: -73.290548 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: 1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -392.962810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.962810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.962810 (E_RNA) where: Base-Base interactions energy: -263.972 where: short stacking energy: -121.403 Base-Backbone interact. energy: -0.001 local terms energy: -128.990553 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -35.748 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: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -383.700223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.700223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.700223 (E_RNA) where: Base-Base interactions energy: -263.425 where: short stacking energy: -123.046 Base-Backbone interact. energy: -0.284 local terms energy: -119.990858 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -373.394389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.394389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394389 (E_RNA) where: Base-Base interactions energy: -255.929 where: short stacking energy: -114.480 Base-Backbone interact. energy: -0.100 local terms energy: -117.365178 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -343.148109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.148109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.148109 (E_RNA) where: Base-Base interactions energy: -236.977 where: short stacking energy: -98.941 Base-Backbone interact. energy: -0.177 local terms energy: -105.994372 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -325.784998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.784998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.784998 (E_RNA) where: Base-Base interactions energy: -230.629 where: short stacking energy: -89.081 Base-Backbone interact. energy: -1.513 local terms energy: -93.642871 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -29.134 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: 144 Temperature: 1.150000 Total energy: -322.867821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.867821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.867821 (E_RNA) where: Base-Base interactions energy: -220.830 where: short stacking energy: -86.278 Base-Backbone interact. energy: -0.731 local terms energy: -101.306405 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -301.502336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.502336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.502336 (E_RNA) where: Base-Base interactions energy: -191.289 where: short stacking energy: -76.410 Base-Backbone interact. energy: -1.716 local terms energy: -108.496582 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -116.403104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.403104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.403104 (E_RNA) where: Base-Base interactions energy: -40.376 where: short stacking energy: -31.752 Base-Backbone interact. energy: 0.384 local terms energy: -76.411610 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -111.009180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.009180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.009180 (E_RNA) where: Base-Base interactions energy: -38.333 where: short stacking energy: -31.937 Base-Backbone interact. energy: -0.312 local terms energy: -72.365079 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -131.099146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.099146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.099146 (E_RNA) where: Base-Base interactions energy: -72.841 where: short stacking energy: -37.197 Base-Backbone interact. energy: -0.692 local terms energy: -57.566473 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -9.912 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: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -385.713756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.713756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.713756 (E_RNA) where: Base-Base interactions energy: -257.118 where: short stacking energy: -115.960 Base-Backbone interact. energy: -0.585 local terms energy: -128.010579 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -381.077419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.077419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.077419 (E_RNA) where: Base-Base interactions energy: -264.739 where: short stacking energy: -116.308 Base-Backbone interact. energy: -0.327 local terms energy: -116.010517 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -34.452 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: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -370.675870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.675870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.675870 (E_RNA) where: Base-Base interactions energy: -241.137 where: short stacking energy: -105.276 Base-Backbone interact. energy: -0.195 local terms energy: -129.344303 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -330.136562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.136562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.136562 (E_RNA) where: Base-Base interactions energy: -210.154 where: short stacking energy: -95.168 Base-Backbone interact. energy: -0.273 local terms energy: -119.709469 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -28.343 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: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -328.004026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.004026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.004026 (E_RNA) where: Base-Base interactions energy: -216.162 where: short stacking energy: -92.027 Base-Backbone interact. energy: 0.181 local terms energy: -112.023176 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -309.926786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.926786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.926786 (E_RNA) where: Base-Base interactions energy: -204.517 where: short stacking energy: -80.820 Base-Backbone interact. energy: -0.497 local terms energy: -104.912734 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -23.666 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: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -313.210116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.210116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.210116 (E_RNA) where: Base-Base interactions energy: -213.020 where: short stacking energy: -83.882 Base-Backbone interact. energy: -0.361 local terms energy: -99.829191 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -128.901162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.901162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.901162 (E_RNA) where: Base-Base interactions energy: -53.918 where: short stacking energy: -41.574 Base-Backbone interact. energy: -0.310 local terms energy: -74.673165 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -8.442 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -116.319602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.319602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.319602 (E_RNA) where: Base-Base interactions energy: -51.222 where: short stacking energy: -28.131 Base-Backbone interact. energy: -0.500 local terms energy: -64.597894 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: 0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -103.490296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.490296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.490296 (E_RNA) where: Base-Base interactions energy: -52.499 where: short stacking energy: -37.925 Base-Backbone interact. energy: -0.118 local terms energy: -50.872909 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -3.678 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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -382.409999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.409999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.409999 (E_RNA) where: Base-Base interactions energy: -259.329 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.280 local terms energy: -122.801293 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -34.891 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: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -391.826629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.826629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.826629 (E_RNA) where: Base-Base interactions energy: -266.115 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.673 local terms energy: -125.038237 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -372.523412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.523412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.523412 (E_RNA) where: Base-Base interactions energy: -257.519 where: short stacking energy: -97.348 Base-Backbone interact. energy: -0.605 local terms energy: -114.399200 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -30.566 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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -315.902232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.902232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.902232 (E_RNA) where: Base-Base interactions energy: -209.598 where: short stacking energy: -92.623 Base-Backbone interact. energy: -0.613 local terms energy: -105.691948 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -24.973 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: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -326.498158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.498158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.498158 (E_RNA) where: Base-Base interactions energy: -218.389 where: short stacking energy: -88.254 Base-Backbone interact. energy: -0.623 local terms energy: -107.486433 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -21.825 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: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -315.894046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.894046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.894046 (E_RNA) where: Base-Base interactions energy: -214.090 where: short stacking energy: -80.576 Base-Backbone interact. energy: -0.461 local terms energy: -101.343265 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -24.665 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: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -284.112706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.112706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.112706 (E_RNA) where: Base-Base interactions energy: -189.954 where: short stacking energy: -74.337 Base-Backbone interact. energy: -0.523 local terms energy: -93.636461 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -129.369664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.369664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.369664 (E_RNA) where: Base-Base interactions energy: -59.192 where: short stacking energy: -46.715 Base-Backbone interact. energy: -0.095 local terms energy: -70.082449 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -6.054 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: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -107.387374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.387374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.387374 (E_RNA) where: Base-Base interactions energy: -37.251 where: short stacking energy: -21.527 Base-Backbone interact. energy: -1.283 local terms energy: -68.853092 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: 2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -117.881398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.881398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.881398 (E_RNA) where: Base-Base interactions energy: -54.737 where: short stacking energy: -27.232 Base-Backbone interact. energy: -0.329 local terms energy: -62.815173 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -387.317960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.317960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.317960 (E_RNA) where: Base-Base interactions energy: -262.098 where: short stacking energy: -117.746 Base-Backbone interact. energy: -0.243 local terms energy: -124.977869 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -377.960495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.960495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.960495 (E_RNA) where: Base-Base interactions energy: -250.384 where: short stacking energy: -114.024 Base-Backbone interact. energy: 0.999 local terms energy: -128.576268 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -33.581 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: 147 Temperature: 1.000000 Total energy: -380.530704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.530704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.530704 (E_RNA) where: Base-Base interactions energy: -260.137 where: short stacking energy: -113.477 Base-Backbone interact. energy: -0.106 local terms energy: -120.287015 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -331.547134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.547134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.547134 (E_RNA) where: Base-Base interactions energy: -230.038 where: short stacking energy: -95.807 Base-Backbone interact. energy: -0.351 local terms energy: -101.157825 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -26.510 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: 147 Temperature: 1.100000 Total energy: -316.042436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.042436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.042436 (E_RNA) where: Base-Base interactions energy: -204.935 where: short stacking energy: -99.309 Base-Backbone interact. energy: -0.004 local terms energy: -111.102975 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -31.972 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: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -326.238960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.238960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.238960 (E_RNA) where: Base-Base interactions energy: -213.425 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.698 local terms energy: -112.115475 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -312.198533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.198533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.198533 (E_RNA) where: Base-Base interactions energy: -210.973 where: short stacking energy: -89.070 Base-Backbone interact. energy: -0.423 local terms energy: -100.802845 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -122.219294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.219294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.219294 (E_RNA) where: Base-Base interactions energy: -50.950 where: short stacking energy: -47.476 Base-Backbone interact. energy: -0.166 local terms energy: -71.103289 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -11.040 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: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -114.342265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.342265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.342265 (E_RNA) where: Base-Base interactions energy: -49.294 where: short stacking energy: -48.123 Base-Backbone interact. energy: 1.227 local terms energy: -66.275396 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -10.874 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -12.244 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: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -104.800064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.800064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.800064 (E_RNA) where: Base-Base interactions energy: -36.339 where: short stacking energy: -31.221 Base-Backbone interact. energy: 3.256 local terms energy: -71.717034 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -11.240 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: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -395.730841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.730841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.730841 (E_RNA) where: Base-Base interactions energy: -271.514 where: short stacking energy: -126.232 Base-Backbone interact. energy: -0.788 local terms energy: -123.428788 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -37.020 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: 148 Temperature: 0.950000 Total energy: -382.418261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.418261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.418261 (E_RNA) where: Base-Base interactions energy: -264.701 where: short stacking energy: -110.616 Base-Backbone interact. energy: -0.262 local terms energy: -117.455150 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -36.333 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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -336.988142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.988142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.988142 (E_RNA) where: Base-Base interactions energy: -228.298 where: short stacking energy: -90.607 Base-Backbone interact. energy: -0.518 local terms energy: -108.172190 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -373.120695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.120695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.120695 (E_RNA) where: Base-Base interactions energy: -254.784 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.818 local terms energy: -117.518005 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -342.676795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.676795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.676795 (E_RNA) where: Base-Base interactions energy: -226.702 where: short stacking energy: -87.963 Base-Backbone interact. energy: -0.924 local terms energy: -115.050144 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -30.784 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: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -313.187525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.187525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.187525 (E_RNA) where: Base-Base interactions energy: -215.696 where: short stacking energy: -102.894 Base-Backbone interact. energy: -0.735 local terms energy: -96.756063 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -306.208205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.208205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.208205 (E_RNA) where: Base-Base interactions energy: -210.029 where: short stacking energy: -85.336 Base-Backbone interact. energy: -0.295 local terms energy: -95.884108 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -131.895367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.895367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.895367 (E_RNA) where: Base-Base interactions energy: -60.623 where: short stacking energy: -53.003 Base-Backbone interact. energy: -0.277 local terms energy: -70.995759 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -8.549 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: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -116.493819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.493819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.493819 (E_RNA) where: Base-Base interactions energy: -46.537 where: short stacking energy: -40.562 Base-Backbone interact. energy: -0.973 local terms energy: -68.984133 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -111.582371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.582371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.582371 (E_RNA) where: Base-Base interactions energy: -44.261 where: short stacking energy: -40.966 Base-Backbone interact. energy: -0.832 local terms energy: -66.489327 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -10.969 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: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -397.796863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.796863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.796863 (E_RNA) where: Base-Base interactions energy: -263.999 where: short stacking energy: -120.153 Base-Backbone interact. energy: -0.006 local terms energy: -133.791629 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -342.164455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.164455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.164455 (E_RNA) where: Base-Base interactions energy: -234.863 where: short stacking energy: -87.590 Base-Backbone interact. energy: -0.682 local terms energy: -106.619358 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -372.046252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.046252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.046252 (E_RNA) where: Base-Base interactions energy: -249.993 where: short stacking energy: -111.853 Base-Backbone interact. energy: -0.007 local terms energy: -122.046600 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -35.762 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: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -369.774736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.774736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.774736 (E_RNA) where: Base-Base interactions energy: -254.317 where: short stacking energy: -107.681 Base-Backbone interact. energy: -0.907 local terms energy: -114.550877 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -32.102 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -319.295463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.295463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.295463 (E_RNA) where: Base-Base interactions energy: -220.638 where: short stacking energy: -92.827 Base-Backbone interact. energy: -0.451 local terms energy: -98.205997 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -28.574 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: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -310.488720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.488720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.488720 (E_RNA) where: Base-Base interactions energy: -205.185 where: short stacking energy: -82.847 Base-Backbone interact. energy: -0.365 local terms energy: -104.938965 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -24.088 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -294.242890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.242890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.242890 (E_RNA) where: Base-Base interactions energy: -201.175 where: short stacking energy: -78.279 Base-Backbone interact. energy: -1.640 local terms energy: -91.428438 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -23.893 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: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -129.920115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.920115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.920115 (E_RNA) where: Base-Base interactions energy: -54.324 where: short stacking energy: -49.567 Base-Backbone interact. energy: -0.448 local terms energy: -75.148102 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -6.205 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: 149 Temperature: 1.300000 Total energy: -147.000462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.000462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.000462 (E_RNA) where: Base-Base interactions energy: -75.731 where: short stacking energy: -42.618 Base-Backbone interact. energy: 0.663 local terms energy: -71.931985 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -104.950355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.950355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.950355 (E_RNA) where: Base-Base interactions energy: -38.604 where: short stacking energy: -34.100 Base-Backbone interact. energy: -0.287 local terms energy: -66.059241 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -1.979 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: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -386.802266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.802266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.802266 (E_RNA) where: Base-Base interactions energy: -261.576 where: short stacking energy: -111.497 Base-Backbone interact. energy: -0.678 local terms energy: -124.547841 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -350.482635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.482635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.482635 (E_RNA) where: Base-Base interactions energy: -242.495 where: short stacking energy: -99.835 Base-Backbone interact. energy: -0.661 local terms energy: -107.326921 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -28.156 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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -378.702426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.702426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.702426 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.001 local terms energy: -115.511019 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -371.438233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.438233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.438233 (E_RNA) where: Base-Base interactions energy: -265.070 where: short stacking energy: -111.232 Base-Backbone interact. energy: -0.064 local terms energy: -106.304248 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -37.465 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: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -319.154962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.154962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.154962 (E_RNA) where: Base-Base interactions energy: -221.976 where: short stacking energy: -84.477 Base-Backbone interact. energy: -0.055 local terms energy: -97.123545 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -322.108524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.108524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.108524 (E_RNA) where: Base-Base interactions energy: -210.974 where: short stacking energy: -85.281 Base-Backbone interact. energy: -0.124 local terms energy: -111.010261 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -26.025 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: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -314.922564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.922564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.922564 (E_RNA) where: Base-Base interactions energy: -219.491 where: short stacking energy: -97.465 Base-Backbone interact. energy: -0.102 local terms energy: -95.329555 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -115.138375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.138375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.138375 (E_RNA) where: Base-Base interactions energy: -50.614 where: short stacking energy: -47.786 Base-Backbone interact. energy: -0.852 local terms energy: -63.672324 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -6.712 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: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -139.567956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.567956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.567956 (E_RNA) where: Base-Base interactions energy: -58.922 where: short stacking energy: -44.827 Base-Backbone interact. energy: 1.542 local terms energy: -82.188358 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -110.589579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.589579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.589579 (E_RNA) where: Base-Base interactions energy: -36.584 where: short stacking energy: -27.469 Base-Backbone interact. energy: -0.917 local terms energy: -73.088764 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -386.512420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.512420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.512420 (E_RNA) where: Base-Base interactions energy: -265.355 where: short stacking energy: -110.034 Base-Backbone interact. energy: 0.605 local terms energy: -121.762731 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -391.593475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.593475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.593475 (E_RNA) where: Base-Base interactions energy: -265.763 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.009 local terms energy: -125.822076 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -345.059953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.059953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.059953 (E_RNA) where: Base-Base interactions energy: -222.880 where: short stacking energy: -86.967 Base-Backbone interact. energy: -1.439 local terms energy: -120.740165 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -377.145934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.145934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.145934 (E_RNA) where: Base-Base interactions energy: -258.770 where: short stacking energy: -115.587 Base-Backbone interact. energy: -0.421 local terms energy: -117.955023 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -326.568531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.568531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568531 (E_RNA) where: Base-Base interactions energy: -214.280 where: short stacking energy: -87.042 Base-Backbone interact. energy: -0.105 local terms energy: -112.183668 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -307.284967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.284967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.284967 (E_RNA) where: Base-Base interactions energy: -200.259 where: short stacking energy: -96.878 Base-Backbone interact. energy: 1.055 local terms energy: -108.081049 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -25.816 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -304.173391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.173391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.173391 (E_RNA) where: Base-Base interactions energy: -205.213 where: short stacking energy: -77.846 Base-Backbone interact. energy: -0.563 local terms energy: -98.397732 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -117.393241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.393241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.393241 (E_RNA) where: Base-Base interactions energy: -46.845 where: short stacking energy: -42.933 Base-Backbone interact. energy: 0.553 local terms energy: -71.101711 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -2.833 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: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -117.146310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.146310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.146310 (E_RNA) where: Base-Base interactions energy: -36.835 where: short stacking energy: -34.985 Base-Backbone interact. energy: -0.574 local terms energy: -79.736869 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -17.954 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: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -106.545807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.545807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.545807 (E_RNA) where: Base-Base interactions energy: -40.988 where: short stacking energy: -40.915 Base-Backbone interact. energy: 0.077 local terms energy: -65.634510 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -389.157696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.157696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.157696 (E_RNA) where: Base-Base interactions energy: -267.364 where: short stacking energy: -119.238 Base-Backbone interact. energy: -0.415 local terms energy: -121.378359 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -35.892 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -377.497060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.497060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.497060 (E_RNA) where: Base-Base interactions energy: -248.150 where: short stacking energy: -104.632 Base-Backbone interact. energy: -0.018 local terms energy: -129.328841 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -34.921 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: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -381.405848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.405848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.405848 (E_RNA) where: Base-Base interactions energy: -260.065 where: short stacking energy: -118.675 Base-Backbone interact. energy: -0.532 local terms energy: -120.809385 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -35.184 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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -330.406612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.406612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.406612 (E_RNA) where: Base-Base interactions energy: -222.004 where: short stacking energy: -86.989 Base-Backbone interact. energy: -0.045 local terms energy: -108.358048 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -321.699456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.699456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.699456 (E_RNA) where: Base-Base interactions energy: -212.512 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.899 local terms energy: -108.288092 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -293.937230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.937230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.937230 (E_RNA) where: Base-Base interactions energy: -201.672 where: short stacking energy: -87.466 Base-Backbone interact. energy: -0.456 local terms energy: -91.809587 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -298.779137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.779137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.779137 (E_RNA) where: Base-Base interactions energy: -201.167 where: short stacking energy: -93.064 Base-Backbone interact. energy: -0.602 local terms energy: -97.010089 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -130.456757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.456757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.456757 (E_RNA) where: Base-Base interactions energy: -65.799 where: short stacking energy: -46.848 Base-Backbone interact. energy: 0.293 local terms energy: -64.949941 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -8.624 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: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -118.226360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.226360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.226360 (E_RNA) where: Base-Base interactions energy: -38.599 where: short stacking energy: -26.702 Base-Backbone interact. energy: -0.560 local terms energy: -79.067340 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -101.663026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.663026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.663026 (E_RNA) where: Base-Base interactions energy: -42.511 where: short stacking energy: -34.508 Base-Backbone interact. energy: 2.988 local terms energy: -62.139868 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: 8.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -393.789640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.789640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.789640 (E_RNA) where: Base-Base interactions energy: -269.769 where: short stacking energy: -121.005 Base-Backbone interact. energy: -0.046 local terms energy: -123.974592 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -375.661063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.661063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.661063 (E_RNA) where: Base-Base interactions energy: -249.491 where: short stacking energy: -120.302 Base-Backbone interact. energy: -0.519 local terms energy: -125.651219 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -380.552684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.552684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.552684 (E_RNA) where: Base-Base interactions energy: -253.363 where: short stacking energy: -114.937 Base-Backbone interact. energy: -0.000 local terms energy: -127.189600 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -337.941282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.941282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.941282 (E_RNA) where: Base-Base interactions energy: -227.818 where: short stacking energy: -92.863 Base-Backbone interact. energy: -0.201 local terms energy: -109.923148 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -329.751082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.751082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.751082 (E_RNA) where: Base-Base interactions energy: -226.935 where: short stacking energy: -85.802 Base-Backbone interact. energy: -0.156 local terms energy: -102.659386 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -315.974837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.974837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.974837 (E_RNA) where: Base-Base interactions energy: -208.621 where: short stacking energy: -93.953 Base-Backbone interact. energy: -0.020 local terms energy: -107.333143 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -291.700389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.700389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.700389 (E_RNA) where: Base-Base interactions energy: -185.151 where: short stacking energy: -80.152 Base-Backbone interact. energy: -0.636 local terms energy: -105.912918 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -127.249230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.249230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.249230 (E_RNA) where: Base-Base interactions energy: -56.024 where: short stacking energy: -53.413 Base-Backbone interact. energy: -0.051 local terms energy: -71.173821 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -104.596362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.596362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.596362 (E_RNA) where: Base-Base interactions energy: -30.963 where: short stacking energy: -27.009 Base-Backbone interact. energy: 0.022 local terms energy: -73.655673 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -101.705876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.705876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.705876 (E_RNA) where: Base-Base interactions energy: -54.733 where: short stacking energy: -42.024 Base-Backbone interact. energy: 2.530 local terms energy: -49.503256 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -2.019 tors. eta vs tors. theta energy: 1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -391.164598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.164598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.164598 (E_RNA) where: Base-Base interactions energy: -267.639 where: short stacking energy: -115.043 Base-Backbone interact. energy: -0.348 local terms energy: -123.177676 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -36.307 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: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -388.369842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.369842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.369842 (E_RNA) where: Base-Base interactions energy: -264.579 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.042 local terms energy: -123.749080 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -375.562657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.562657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.562657 (E_RNA) where: Base-Base interactions energy: -250.524 where: short stacking energy: -119.001 Base-Backbone interact. energy: -0.472 local terms energy: -124.567134 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -345.537085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.537085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.537085 (E_RNA) where: Base-Base interactions energy: -225.323 where: short stacking energy: -101.561 Base-Backbone interact. energy: -0.437 local terms energy: -119.776538 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -329.249404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.249404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.249404 (E_RNA) where: Base-Base interactions energy: -227.001 where: short stacking energy: -86.900 Base-Backbone interact. energy: -0.374 local terms energy: -101.874805 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -338.899197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.899197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.899197 (E_RNA) where: Base-Base interactions energy: -240.539 where: short stacking energy: -100.824 Base-Backbone interact. energy: -0.089 local terms energy: -98.271673 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -289.312081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.312081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.312081 (E_RNA) where: Base-Base interactions energy: -186.340 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.374 local terms energy: -102.598027 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -124.528185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.528185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.528185 (E_RNA) where: Base-Base interactions energy: -45.925 where: short stacking energy: -39.786 Base-Backbone interact. energy: -0.498 local terms energy: -78.105691 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: 0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -112.968233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.968233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.968233 (E_RNA) where: Base-Base interactions energy: -38.687 where: short stacking energy: -37.027 Base-Backbone interact. energy: 1.679 local terms energy: -75.960207 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -7.555 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: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -104.226806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.226806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.226806 (E_RNA) where: Base-Base interactions energy: -36.402 where: short stacking energy: -37.702 Base-Backbone interact. energy: 0.145 local terms energy: -67.969423 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -387.696772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.696772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.696772 (E_RNA) where: Base-Base interactions energy: -268.109 where: short stacking energy: -123.550 Base-Backbone interact. energy: -0.007 local terms energy: -119.580316 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -38.214 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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -390.339588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.339588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.339588 (E_RNA) where: Base-Base interactions energy: -264.731 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.006 local terms energy: -125.602561 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -383.521760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.521760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.521760 (E_RNA) where: Base-Base interactions energy: -261.265 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.683 local terms energy: -121.573620 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -341.164826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.164826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.164826 (E_RNA) where: Base-Base interactions energy: -225.595 where: short stacking energy: -93.864 Base-Backbone interact. energy: -0.628 local terms energy: -114.941651 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -328.331516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.331516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.331516 (E_RNA) where: Base-Base interactions energy: -223.361 where: short stacking energy: -88.952 Base-Backbone interact. energy: -0.890 local terms energy: -104.080367 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -291.137464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.137464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.137464 (E_RNA) where: Base-Base interactions energy: -201.392 where: short stacking energy: -91.088 Base-Backbone interact. energy: -0.976 local terms energy: -88.769834 where: bonds (distance) C4'-P energy: -6.853 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -26.232 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: 155 Temperature: 1.200000 Total energy: -317.513700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.513700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.513700 (E_RNA) where: Base-Base interactions energy: -209.838 where: short stacking energy: -93.744 Base-Backbone interact. energy: -0.544 local terms energy: -107.132401 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -28.374 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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -124.875724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.875724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.875724 (E_RNA) where: Base-Base interactions energy: -53.528 where: short stacking energy: -36.255 Base-Backbone interact. energy: -0.039 local terms energy: -71.308417 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -121.782107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.782107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.782107 (E_RNA) where: Base-Base interactions energy: -42.623 where: short stacking energy: -40.825 Base-Backbone interact. energy: 2.589 local terms energy: -81.748373 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -110.465175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.465175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.465175 (E_RNA) where: Base-Base interactions energy: -32.884 where: short stacking energy: -33.153 Base-Backbone interact. energy: 0.380 local terms energy: -77.960896 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -402.835141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.835141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.835141 (E_RNA) where: Base-Base interactions energy: -271.576 where: short stacking energy: -123.810 Base-Backbone interact. energy: 0.031 local terms energy: -131.289535 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -383.047718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.047718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.047718 (E_RNA) where: Base-Base interactions energy: -256.438 where: short stacking energy: -120.093 Base-Backbone interact. energy: -0.023 local terms energy: -126.586424 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -385.121664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.121664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.121664 (E_RNA) where: Base-Base interactions energy: -261.114 where: short stacking energy: -120.735 Base-Backbone interact. energy: -0.021 local terms energy: -123.986678 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -342.189122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.189122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.189122 (E_RNA) where: Base-Base interactions energy: -226.782 where: short stacking energy: -99.099 Base-Backbone interact. energy: -0.190 local terms energy: -115.216625 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -337.597111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.597111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.597111 (E_RNA) where: Base-Base interactions energy: -235.941 where: short stacking energy: -101.519 Base-Backbone interact. energy: -0.338 local terms energy: -101.317989 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -302.169911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.169911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.169911 (E_RNA) where: Base-Base interactions energy: -206.327 where: short stacking energy: -94.783 Base-Backbone interact. energy: 1.162 local terms energy: -97.004959 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -27.742 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: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -307.922950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.922950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.922950 (E_RNA) where: Base-Base interactions energy: -209.418 where: short stacking energy: -87.083 Base-Backbone interact. energy: 0.109 local terms energy: -98.614702 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -11.063 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: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -122.890700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.890700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.890700 (E_RNA) where: Base-Base interactions energy: -48.504 where: short stacking energy: -45.038 Base-Backbone interact. energy: -0.288 local terms energy: -74.099150 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -9.770 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: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -111.601466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.601466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.601466 (E_RNA) where: Base-Base interactions energy: -44.533 where: short stacking energy: -44.533 Base-Backbone interact. energy: -0.058 local terms energy: -67.009765 where: bonds (distance) C4'-P energy: -9.657 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -0.810 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: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -107.628971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.628971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.628971 (E_RNA) where: Base-Base interactions energy: -37.306 where: short stacking energy: -33.823 Base-Backbone interact. energy: 0.130 local terms energy: -70.452668 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -399.455593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.455593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.455593 (E_RNA) where: Base-Base interactions energy: -268.264 where: short stacking energy: -120.301 Base-Backbone interact. energy: -0.216 local terms energy: -130.975640 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -381.943382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.943382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.943382 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -114.432 Base-Backbone interact. energy: -0.021 local terms energy: -120.476951 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -380.658937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.658937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.658937 (E_RNA) where: Base-Base interactions energy: -258.634 where: short stacking energy: -118.430 Base-Backbone interact. energy: -0.162 local terms energy: -121.862790 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -36.816 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: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -338.018415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.018415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.018415 (E_RNA) where: Base-Base interactions energy: -231.456 where: short stacking energy: -91.229 Base-Backbone interact. energy: -0.315 local terms energy: -106.246831 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -323.681279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.681279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.681279 (E_RNA) where: Base-Base interactions energy: -217.148 where: short stacking energy: -82.090 Base-Backbone interact. energy: -1.372 local terms energy: -105.161971 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -316.374249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.374249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.374249 (E_RNA) where: Base-Base interactions energy: -217.588 where: short stacking energy: -88.435 Base-Backbone interact. energy: -0.034 local terms energy: -98.752397 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -275.596887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.596887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.596887 (E_RNA) where: Base-Base interactions energy: -171.250 where: short stacking energy: -66.067 Base-Backbone interact. energy: -0.649 local terms energy: -103.697712 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -24.348 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -119.713821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.713821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.713821 (E_RNA) where: Base-Base interactions energy: -50.235 where: short stacking energy: -50.197 Base-Backbone interact. energy: -0.188 local terms energy: -69.290690 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -126.958047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.958047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.958047 (E_RNA) where: Base-Base interactions energy: -55.810 where: short stacking energy: -39.343 Base-Backbone interact. energy: -0.997 local terms energy: -70.150935 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -107.199851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.199851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.199851 (E_RNA) where: Base-Base interactions energy: -45.812 where: short stacking energy: -29.945 Base-Backbone interact. energy: -0.463 local terms energy: -60.924567 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: 2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -389.404860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.404860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.404860 (E_RNA) where: Base-Base interactions energy: -260.721 where: short stacking energy: -117.896 Base-Backbone interact. energy: -0.001 local terms energy: -128.682575 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -387.681772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.681772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.681772 (E_RNA) where: Base-Base interactions energy: -272.706 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.002 local terms energy: -114.974100 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -371.777363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.777363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.777363 (E_RNA) where: Base-Base interactions energy: -252.881 where: short stacking energy: -117.578 Base-Backbone interact. energy: -0.052 local terms energy: -118.844282 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -340.067921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.067921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.067921 (E_RNA) where: Base-Base interactions energy: -226.250 where: short stacking energy: -98.257 Base-Backbone interact. energy: -0.741 local terms energy: -113.077536 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -321.838019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.838019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.838019 (E_RNA) where: Base-Base interactions energy: -223.237 where: short stacking energy: -79.190 Base-Backbone interact. energy: -1.202 local terms energy: -97.398547 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -327.250268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.250268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.250268 (E_RNA) where: Base-Base interactions energy: -214.739 where: short stacking energy: -96.836 Base-Backbone interact. energy: -0.187 local terms energy: -112.324239 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -260.079490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.079490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.079490 (E_RNA) where: Base-Base interactions energy: -167.623 where: short stacking energy: -72.306 Base-Backbone interact. energy: -0.051 local terms energy: -92.406240 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -127.579416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.579416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.579416 (E_RNA) where: Base-Base interactions energy: -52.873 where: short stacking energy: -52.873 Base-Backbone interact. energy: -0.251 local terms energy: -74.455487 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -9.677 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: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -113.787554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.787554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.787554 (E_RNA) where: Base-Base interactions energy: -44.199 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.237 local terms energy: -69.352188 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -12.058 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: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -122.171288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.171288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.171288 (E_RNA) where: Base-Base interactions energy: -54.954 where: short stacking energy: -38.913 Base-Backbone interact. energy: 2.355 local terms energy: -69.572588 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -401.675490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.675490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.675490 (E_RNA) where: Base-Base interactions energy: -269.392 where: short stacking energy: -123.630 Base-Backbone interact. energy: -0.293 local terms energy: -131.990349 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -394.834082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.834082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.834082 (E_RNA) where: Base-Base interactions energy: -268.339 where: short stacking energy: -118.507 Base-Backbone interact. energy: 1.122 local terms energy: -127.617727 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -31.239 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: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -375.841227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.841227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.841227 (E_RNA) where: Base-Base interactions energy: -257.660 where: short stacking energy: -115.559 Base-Backbone interact. energy: -0.077 local terms energy: -118.104115 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -328.568129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.568129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.568129 (E_RNA) where: Base-Base interactions energy: -220.425 where: short stacking energy: -87.631 Base-Backbone interact. energy: -0.061 local terms energy: -108.081481 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -333.312378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.312378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.312378 (E_RNA) where: Base-Base interactions energy: -231.056 where: short stacking energy: -95.255 Base-Backbone interact. energy: -0.696 local terms energy: -101.560804 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -342.719574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.719574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.719574 (E_RNA) where: Base-Base interactions energy: -227.429 where: short stacking energy: -93.409 Base-Backbone interact. energy: -0.149 local terms energy: -115.142555 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -29.596 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -258.310602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.310602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.310602 (E_RNA) where: Base-Base interactions energy: -156.268 where: short stacking energy: -71.311 Base-Backbone interact. energy: -0.328 local terms energy: -101.714176 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -21.040 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: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -127.088602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.088602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.088602 (E_RNA) where: Base-Base interactions energy: -46.336 where: short stacking energy: -45.318 Base-Backbone interact. energy: -0.188 local terms energy: -80.564317 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -118.610273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.610273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.610273 (E_RNA) where: Base-Base interactions energy: -36.953 where: short stacking energy: -25.531 Base-Backbone interact. energy: -0.523 local terms energy: -81.133715 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -4.802 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: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -117.682502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.682502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.682502 (E_RNA) where: Base-Base interactions energy: -42.004 where: short stacking energy: -42.004 Base-Backbone interact. energy: -0.224 local terms energy: -75.454746 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -391.148960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.148960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.148960 (E_RNA) where: Base-Base interactions energy: -266.121 where: short stacking energy: -116.903 Base-Backbone interact. energy: -0.000 local terms energy: -125.027517 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -38.482 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: 160 Temperature: 0.950000 Total energy: -387.227848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.227848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.227848 (E_RNA) where: Base-Base interactions energy: -256.214 where: short stacking energy: -115.950 Base-Backbone interact. energy: -1.180 local terms energy: -129.833735 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -379.781135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.781135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.781135 (E_RNA) where: Base-Base interactions energy: -258.142 where: short stacking energy: -119.666 Base-Backbone interact. energy: 0.192 local terms energy: -121.831695 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -331.209957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.209957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.209957 (E_RNA) where: Base-Base interactions energy: -222.958 where: short stacking energy: -90.239 Base-Backbone interact. energy: -0.720 local terms energy: -107.532031 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -24.842 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -338.181836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.181836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.181836 (E_RNA) where: Base-Base interactions energy: -230.977 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.142 local terms energy: -107.062049 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -325.248988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.248988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.248988 (E_RNA) where: Base-Base interactions energy: -225.318 where: short stacking energy: -91.574 Base-Backbone interact. energy: -0.115 local terms energy: -99.815967 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -209.053621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.053621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.053621 (E_RNA) where: Base-Base interactions energy: -130.207 where: short stacking energy: -72.797 Base-Backbone interact. energy: -0.270 local terms energy: -78.575969 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -10.141 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: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -122.666638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.666638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.666638 (E_RNA) where: Base-Base interactions energy: -52.891 where: short stacking energy: -48.281 Base-Backbone interact. energy: -0.265 local terms energy: -69.510344 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -104.244023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.244023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.244023 (E_RNA) where: Base-Base interactions energy: -38.922 where: short stacking energy: -37.867 Base-Backbone interact. energy: -0.166 local terms energy: -65.156011 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: 7.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -108.914834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.914834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.914834 (E_RNA) where: Base-Base interactions energy: -29.672 where: short stacking energy: -26.943 Base-Backbone interact. energy: -0.465 local terms energy: -78.777292 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -15.398 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: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -387.766266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.766266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.766266 (E_RNA) where: Base-Base interactions energy: -265.632 where: short stacking energy: -117.294 Base-Backbone interact. energy: -0.112 local terms energy: -122.022742 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -397.588308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.588308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.588308 (E_RNA) where: Base-Base interactions energy: -269.417 where: short stacking energy: -127.949 Base-Backbone interact. energy: -0.262 local terms energy: -127.909244 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -393.689901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.689901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.689901 (E_RNA) where: Base-Base interactions energy: -268.704 where: short stacking energy: -114.617 Base-Backbone interact. energy: -0.001 local terms energy: -124.984969 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -354.772039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.772039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.772039 (E_RNA) where: Base-Base interactions energy: -243.901 where: short stacking energy: -97.668 Base-Backbone interact. energy: -0.055 local terms energy: -110.815195 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -330.336108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.336108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.336108 (E_RNA) where: Base-Base interactions energy: -224.631 where: short stacking energy: -89.331 Base-Backbone interact. energy: -0.971 local terms energy: -104.733708 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -20.860 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -332.778090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.778090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.778090 (E_RNA) where: Base-Base interactions energy: -214.616 where: short stacking energy: -90.707 Base-Backbone interact. energy: -0.081 local terms energy: -118.081721 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -224.724103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.724103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.724103 (E_RNA) where: Base-Base interactions energy: -133.888 where: short stacking energy: -55.253 Base-Backbone interact. energy: -0.722 local terms energy: -90.114493 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -108.743084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.743084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.743084 (E_RNA) where: Base-Base interactions energy: -38.067 where: short stacking energy: -38.067 Base-Backbone interact. energy: -0.226 local terms energy: -70.449816 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -127.089928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.089928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.089928 (E_RNA) where: Base-Base interactions energy: -46.920 where: short stacking energy: -38.338 Base-Backbone interact. energy: -0.187 local terms energy: -79.982824 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -123.247476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.247476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.247476 (E_RNA) where: Base-Base interactions energy: -47.912 where: short stacking energy: -34.184 Base-Backbone interact. energy: -0.115 local terms energy: -75.220151 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -389.969374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.969374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.969374 (E_RNA) where: Base-Base interactions energy: -269.255 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.528 local terms energy: -120.186022 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -390.807883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.807883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.807883 (E_RNA) where: Base-Base interactions energy: -273.032 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.157 local terms energy: -117.618790 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -36.571 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -382.950370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.950370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.950370 (E_RNA) where: Base-Base interactions energy: -260.566 where: short stacking energy: -122.988 Base-Backbone interact. energy: -0.483 local terms energy: -121.900797 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -35.320 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: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -342.737673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.737673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.737673 (E_RNA) where: Base-Base interactions energy: -237.637 where: short stacking energy: -108.636 Base-Backbone interact. energy: -0.518 local terms energy: -104.582131 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -328.564821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.564821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.564821 (E_RNA) where: Base-Base interactions energy: -220.780 where: short stacking energy: -87.758 Base-Backbone interact. energy: -0.110 local terms energy: -107.675660 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -318.604965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.604965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.604965 (E_RNA) where: Base-Base interactions energy: -211.120 where: short stacking energy: -98.987 Base-Backbone interact. energy: -0.000 local terms energy: -107.484818 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -244.642636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.642636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.642636 (E_RNA) where: Base-Base interactions energy: -150.586 where: short stacking energy: -75.892 Base-Backbone interact. energy: -2.086 local terms energy: -91.970279 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -127.852346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.852346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.852346 (E_RNA) where: Base-Base interactions energy: -50.367 where: short stacking energy: -42.122 Base-Backbone interact. energy: -0.573 local terms energy: -76.911699 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -15.895 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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -130.735403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.735403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.735403 (E_RNA) where: Base-Base interactions energy: -55.435 where: short stacking energy: -45.814 Base-Backbone interact. energy: -0.500 local terms energy: -74.799719 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -110.519364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.519364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.519364 (E_RNA) where: Base-Base interactions energy: -38.121 where: short stacking energy: -33.769 Base-Backbone interact. energy: -0.205 local terms energy: -72.192676 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -400.445011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.445011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.445011 (E_RNA) where: Base-Base interactions energy: -272.609 where: short stacking energy: -120.791 Base-Backbone interact. energy: -0.031 local terms energy: -127.805258 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -33.385 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -389.729753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.729753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.729753 (E_RNA) where: Base-Base interactions energy: -259.609 where: short stacking energy: -117.142 Base-Backbone interact. energy: -0.328 local terms energy: -129.792907 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -36.932 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -386.636749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.636749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.636749 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -109.552 Base-Backbone interact. energy: -0.592 local terms energy: -124.461732 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -323.664445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.664445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.664445 (E_RNA) where: Base-Base interactions energy: -221.861 where: short stacking energy: -96.902 Base-Backbone interact. energy: -1.086 local terms energy: -100.717564 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -26.716 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: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -329.892216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.892216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.892216 (E_RNA) where: Base-Base interactions energy: -231.446 where: short stacking energy: -89.003 Base-Backbone interact. energy: -0.587 local terms energy: -97.859104 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -305.938812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.938812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.938812 (E_RNA) where: Base-Base interactions energy: -207.436 where: short stacking energy: -82.536 Base-Backbone interact. energy: -0.767 local terms energy: -97.736415 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -22.635 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: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -242.964125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.964125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.964125 (E_RNA) where: Base-Base interactions energy: -151.406 where: short stacking energy: -65.641 Base-Backbone interact. energy: -0.227 local terms energy: -91.331129 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -13.834 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: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -106.397108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.397108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.397108 (E_RNA) where: Base-Base interactions energy: -44.534 where: short stacking energy: -37.455 Base-Backbone interact. energy: -0.293 local terms energy: -61.570158 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -105.723092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.723092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.723092 (E_RNA) where: Base-Base interactions energy: -36.499 where: short stacking energy: -32.589 Base-Backbone interact. energy: 1.182 local terms energy: -70.406243 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: 0.377 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -103.012858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.012858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.012858 (E_RNA) where: Base-Base interactions energy: -36.998 where: short stacking energy: -29.423 Base-Backbone interact. energy: -0.439 local terms energy: -65.576306 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -394.752121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.752121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.752121 (E_RNA) where: Base-Base interactions energy: -266.868 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.008 local terms energy: -127.876553 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -34.386 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -388.956721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.956721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.956721 (E_RNA) where: Base-Base interactions energy: -259.231 where: short stacking energy: -123.717 Base-Backbone interact. energy: -1.164 local terms energy: -128.561757 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -385.815397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.815397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.815397 (E_RNA) where: Base-Base interactions energy: -264.560 where: short stacking energy: -110.514 Base-Backbone interact. energy: -0.888 local terms energy: -120.367905 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -31.366 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -326.179832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.179832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.179832 (E_RNA) where: Base-Base interactions energy: -216.504 where: short stacking energy: -98.782 Base-Backbone interact. energy: -0.335 local terms energy: -109.340959 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -324.158876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.158876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.158876 (E_RNA) where: Base-Base interactions energy: -224.477 where: short stacking energy: -79.305 Base-Backbone interact. energy: -0.787 local terms energy: -98.894509 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -333.481786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.481786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.481786 (E_RNA) where: Base-Base interactions energy: -225.116 where: short stacking energy: -94.490 Base-Backbone interact. energy: -0.481 local terms energy: -107.884793 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -250.459708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.459708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.459708 (E_RNA) where: Base-Base interactions energy: -159.758 where: short stacking energy: -77.135 Base-Backbone interact. energy: 0.039 local terms energy: -90.740300 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -17.569 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: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -118.554501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.554501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.554501 (E_RNA) where: Base-Base interactions energy: -48.637 where: short stacking energy: -37.306 Base-Backbone interact. energy: 0.183 local terms energy: -70.100525 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: 0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -120.666980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.666980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.666980 (E_RNA) where: Base-Base interactions energy: -47.893 where: short stacking energy: -45.519 Base-Backbone interact. energy: -0.213 local terms energy: -72.560611 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -11.624 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: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -101.873982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.873982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.873982 (E_RNA) where: Base-Base interactions energy: -43.580 where: short stacking energy: -36.377 Base-Backbone interact. energy: 0.679 local terms energy: -58.973530 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -8.504 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -393.800866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.800866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.800866 (E_RNA) where: Base-Base interactions energy: -266.080 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.629 local terms energy: -127.090967 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -35.442 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -395.712944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.712944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.712944 (E_RNA) where: Base-Base interactions energy: -276.749 where: short stacking energy: -126.218 Base-Backbone interact. energy: -0.592 local terms energy: -118.372737 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -33.799 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -387.125532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.125532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.125532 (E_RNA) where: Base-Base interactions energy: -268.011 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.007 local terms energy: -119.108431 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -328.579794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.579794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.579794 (E_RNA) where: Base-Base interactions energy: -217.583 where: short stacking energy: -94.412 Base-Backbone interact. energy: -0.109 local terms energy: -110.887934 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -325.349515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.349515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.349515 (E_RNA) where: Base-Base interactions energy: -215.126 where: short stacking energy: -91.809 Base-Backbone interact. energy: -0.011 local terms energy: -110.213375 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -27.602 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -322.219486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.219486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.219486 (E_RNA) where: Base-Base interactions energy: -222.724 where: short stacking energy: -90.403 Base-Backbone interact. energy: -0.185 local terms energy: -99.310886 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -307.153375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.153375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.153375 (E_RNA) where: Base-Base interactions energy: -206.496 where: short stacking energy: -85.932 Base-Backbone interact. energy: -0.663 local terms energy: -99.994014 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -126.795212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.795212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.795212 (E_RNA) where: Base-Base interactions energy: -49.167 where: short stacking energy: -46.554 Base-Backbone interact. energy: -0.146 local terms energy: -77.482212 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -114.500349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.500349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.500349 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -37.147 Base-Backbone interact. energy: 0.378 local terms energy: -73.567668 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -12.212 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -108.335142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.335142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.335142 (E_RNA) where: Base-Base interactions energy: -32.384 where: short stacking energy: -26.906 Base-Backbone interact. energy: -0.157 local terms energy: -75.794002 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: 2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -396.272918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.272918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.272918 (E_RNA) where: Base-Base interactions energy: -273.304 where: short stacking energy: -121.033 Base-Backbone interact. energy: -0.001 local terms energy: -122.967812 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -387.810963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.810963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.810963 (E_RNA) where: Base-Base interactions energy: -269.126 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.650 local terms energy: -118.034822 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -37.113 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -351.935960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.935960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.935960 (E_RNA) where: Base-Base interactions energy: -241.681 where: short stacking energy: -100.975 Base-Backbone interact. energy: -1.494 local terms energy: -108.760839 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -367.889164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.889164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.889164 (E_RNA) where: Base-Base interactions energy: -253.848 where: short stacking energy: -112.989 Base-Backbone interact. energy: -0.005 local terms energy: -114.036532 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -331.048802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.048802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.048802 (E_RNA) where: Base-Base interactions energy: -232.909 where: short stacking energy: -95.725 Base-Backbone interact. energy: -0.130 local terms energy: -98.009949 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -322.724812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.724812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.724812 (E_RNA) where: Base-Base interactions energy: -217.145 where: short stacking energy: -91.440 Base-Backbone interact. energy: -0.005 local terms energy: -105.575194 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -25.563 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: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -302.616951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.616951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.616951 (E_RNA) where: Base-Base interactions energy: -203.373 where: short stacking energy: -75.842 Base-Backbone interact. energy: -0.295 local terms energy: -98.948219 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -129.344591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.344591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.344591 (E_RNA) where: Base-Base interactions energy: -56.195 where: short stacking energy: -42.373 Base-Backbone interact. energy: 5.372 local terms energy: -78.520836 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -105.758130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.758130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.758130 (E_RNA) where: Base-Base interactions energy: -29.431 where: short stacking energy: -29.056 Base-Backbone interact. energy: -0.310 local terms energy: -76.016964 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -17.419 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: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -105.697412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.697412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.697412 (E_RNA) where: Base-Base interactions energy: -37.288 where: short stacking energy: -33.071 Base-Backbone interact. energy: -0.320 local terms energy: -68.088796 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: 1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -395.854666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.854666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.854666 (E_RNA) where: Base-Base interactions energy: -267.530 where: short stacking energy: -126.062 Base-Backbone interact. energy: -0.835 local terms energy: -127.489867 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -35.729 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: 167 Temperature: 0.950000 Total energy: -345.060581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.060581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.060581 (E_RNA) where: Base-Base interactions energy: -229.153 where: short stacking energy: -100.359 Base-Backbone interact. energy: -0.851 local terms energy: -115.056178 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -377.399413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.399413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.399413 (E_RNA) where: Base-Base interactions energy: -257.085 where: short stacking energy: -108.743 Base-Backbone interact. energy: -0.003 local terms energy: -120.312027 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -371.774952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.774952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.774952 (E_RNA) where: Base-Base interactions energy: -253.439 where: short stacking energy: -114.576 Base-Backbone interact. energy: -0.308 local terms energy: -118.027340 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -344.100736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.100736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.100736 (E_RNA) where: Base-Base interactions energy: -240.262 where: short stacking energy: -89.417 Base-Backbone interact. energy: -0.320 local terms energy: -103.518876 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -24.667 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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -323.193675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.193675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.193675 (E_RNA) where: Base-Base interactions energy: -221.439 where: short stacking energy: -86.133 Base-Backbone interact. energy: -0.032 local terms energy: -101.722610 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -321.407710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.407710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.407710 (E_RNA) where: Base-Base interactions energy: -237.148 where: short stacking energy: -93.627 Base-Backbone interact. energy: 0.216 local terms energy: -84.475158 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -7.680 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -26.374 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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -160.686787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.686787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.686787 (E_RNA) where: Base-Base interactions energy: -85.369 where: short stacking energy: -47.059 Base-Backbone interact. energy: -2.325 local terms energy: -72.992786 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -2.240 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: 167 Temperature: 1.300000 Total energy: -119.109126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.109126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.109126 (E_RNA) where: Base-Base interactions energy: -47.074 where: short stacking energy: -36.008 Base-Backbone interact. energy: -0.679 local terms energy: -71.356277 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: 3.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -116.983709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.983709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.983709 (E_RNA) where: Base-Base interactions energy: -48.428 where: short stacking energy: -44.865 Base-Backbone interact. energy: -0.901 local terms energy: -67.654830 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -393.209669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.209669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.209669 (E_RNA) where: Base-Base interactions energy: -265.005 where: short stacking energy: -118.135 Base-Backbone interact. energy: -0.003 local terms energy: -128.201655 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -356.173337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.173337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.173337 (E_RNA) where: Base-Base interactions energy: -244.410 where: short stacking energy: -104.713 Base-Backbone interact. energy: -0.312 local terms energy: -111.450948 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -29.755 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: 168 Temperature: 1.000000 Total energy: -372.470732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.470732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.470732 (E_RNA) where: Base-Base interactions energy: -248.776 where: short stacking energy: -114.621 Base-Backbone interact. energy: -0.287 local terms energy: -123.407937 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -378.995549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.995549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.995549 (E_RNA) where: Base-Base interactions energy: -259.834 where: short stacking energy: -116.012 Base-Backbone interact. energy: -0.005 local terms energy: -119.157041 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -33.730 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -333.973252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.973252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.973252 (E_RNA) where: Base-Base interactions energy: -226.135 where: short stacking energy: -91.431 Base-Backbone interact. energy: -2.295 local terms energy: -105.543496 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -342.684747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.684747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.684747 (E_RNA) where: Base-Base interactions energy: -236.976 where: short stacking energy: -88.515 Base-Backbone interact. energy: -0.361 local terms energy: -105.347868 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -28.388 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -289.654174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.654174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.654174 (E_RNA) where: Base-Base interactions energy: -199.962 where: short stacking energy: -80.085 Base-Backbone interact. energy: -0.210 local terms energy: -89.482266 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -186.148537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.148537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.148537 (E_RNA) where: Base-Base interactions energy: -101.649 where: short stacking energy: -61.390 Base-Backbone interact. energy: -0.144 local terms energy: -84.355573 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -110.557674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.557674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.557674 (E_RNA) where: Base-Base interactions energy: -38.421 where: short stacking energy: -38.421 Base-Backbone interact. energy: -0.500 local terms energy: -71.636255 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: 1.177 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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -109.687193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.687193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.687193 (E_RNA) where: Base-Base interactions energy: -35.349 where: short stacking energy: -35.196 Base-Backbone interact. energy: -0.114 local terms energy: -74.224073 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -391.035504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.035504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.035504 (E_RNA) where: Base-Base interactions energy: -267.148 where: short stacking energy: -120.021 Base-Backbone interact. energy: 0.202 local terms energy: -124.089654 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -387.787309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.787309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.787309 (E_RNA) where: Base-Base interactions energy: -263.041 where: short stacking energy: -113.850 Base-Backbone interact. energy: -0.010 local terms energy: -124.736360 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -336.821697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.821697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.821697 (E_RNA) where: Base-Base interactions energy: -224.176 where: short stacking energy: -93.780 Base-Backbone interact. energy: -0.331 local terms energy: -112.315565 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -366.519212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.519212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.519212 (E_RNA) where: Base-Base interactions energy: -254.275 where: short stacking energy: -112.329 Base-Backbone interact. energy: -0.643 local terms energy: -111.601473 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -34.550 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -338.199261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.199261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.199261 (E_RNA) where: Base-Base interactions energy: -232.148 where: short stacking energy: -99.669 Base-Backbone interact. energy: -0.158 local terms energy: -105.893039 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -314.786794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.786794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.786794 (E_RNA) where: Base-Base interactions energy: -223.087 where: short stacking energy: -92.431 Base-Backbone interact. energy: 0.078 local terms energy: -91.777795 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -281.055812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.055812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.055812 (E_RNA) where: Base-Base interactions energy: -194.678 where: short stacking energy: -82.099 Base-Backbone interact. energy: -0.131 local terms energy: -86.247102 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -16.719 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: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -156.341525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.341525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.341525 (E_RNA) where: Base-Base interactions energy: -84.540 where: short stacking energy: -50.702 Base-Backbone interact. energy: 0.844 local terms energy: -72.645439 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -115.078250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.078250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.078250 (E_RNA) where: Base-Base interactions energy: -46.158 where: short stacking energy: -32.361 Base-Backbone interact. energy: 0.244 local terms energy: -69.163493 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -106.254831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.254831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.254831 (E_RNA) where: Base-Base interactions energy: -28.393 where: short stacking energy: -28.393 Base-Backbone interact. energy: -0.229 local terms energy: -77.632940 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -17.822 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: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -389.952168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.952168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.952168 (E_RNA) where: Base-Base interactions energy: -265.724 where: short stacking energy: -119.118 Base-Backbone interact. energy: -0.230 local terms energy: -123.997464 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -391.375465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.375465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.375465 (E_RNA) where: Base-Base interactions energy: -268.509 where: short stacking energy: -123.686 Base-Backbone interact. energy: -0.015 local terms energy: -122.851463 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -37.278 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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -363.082231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.082231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.082231 (E_RNA) where: Base-Base interactions energy: -254.545 where: short stacking energy: -112.671 Base-Backbone interact. energy: -1.120 local terms energy: -107.416843 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -315.517472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.517472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.517472 (E_RNA) where: Base-Base interactions energy: -225.172 where: short stacking energy: -89.168 Base-Backbone interact. energy: -0.291 local terms energy: -90.054607 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -25.362 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -345.731793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.731793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.731793 (E_RNA) where: Base-Base interactions energy: -243.531 where: short stacking energy: -90.415 Base-Backbone interact. energy: -0.114 local terms energy: -102.087216 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -30.325 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -328.769845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.769845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.769845 (E_RNA) where: Base-Base interactions energy: -221.648 where: short stacking energy: -89.374 Base-Backbone interact. energy: -0.415 local terms energy: -106.706807 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -288.588662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.588662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.588662 (E_RNA) where: Base-Base interactions energy: -191.780 where: short stacking energy: -82.314 Base-Backbone interact. energy: -0.129 local terms energy: -96.679931 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -127.131194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.131194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.131194 (E_RNA) where: Base-Base interactions energy: -48.528 where: short stacking energy: -41.089 Base-Backbone interact. energy: -0.525 local terms energy: -78.077460 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -113.625144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.625144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.625144 (E_RNA) where: Base-Base interactions energy: -54.307 where: short stacking energy: -54.307 Base-Backbone interact. energy: -0.211 local terms energy: -59.106427 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -8.412 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -5.676 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: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -110.001785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.001785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.001785 (E_RNA) where: Base-Base interactions energy: -39.834 where: short stacking energy: -39.177 Base-Backbone interact. energy: -0.115 local terms energy: -70.053305 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -394.325969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.325969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.325969 (E_RNA) where: Base-Base interactions energy: -269.368 where: short stacking energy: -125.848 Base-Backbone interact. energy: -0.000 local terms energy: -124.957276 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -37.888 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: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -373.384051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.384051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.384051 (E_RNA) where: Base-Base interactions energy: -253.469 where: short stacking energy: -108.070 Base-Backbone interact. energy: -1.013 local terms energy: -118.902370 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -29.913 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: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -390.595548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.595548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.595548 (E_RNA) where: Base-Base interactions energy: -269.023 where: short stacking energy: -118.405 Base-Backbone interact. energy: -0.709 local terms energy: -120.863567 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -33.629 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: 171 Temperature: 1.050000 Total energy: -337.128138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.128138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.128138 (E_RNA) where: Base-Base interactions energy: -223.398 where: short stacking energy: -98.734 Base-Backbone interact. energy: -0.053 local terms energy: -113.677252 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -30.804 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -306.722063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.722063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.722063 (E_RNA) where: Base-Base interactions energy: -207.640 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.073 local terms energy: -99.008210 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -268.129758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.129758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.129758 (E_RNA) where: Base-Base interactions energy: -182.060 where: short stacking energy: -76.926 Base-Backbone interact. energy: -0.332 local terms energy: -85.737988 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -15.307 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: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -310.365846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.365846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.365846 (E_RNA) where: Base-Base interactions energy: -209.875 where: short stacking energy: -87.677 Base-Backbone interact. energy: -0.949 local terms energy: -99.541279 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -126.892423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.892423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.892423 (E_RNA) where: Base-Base interactions energy: -64.787 where: short stacking energy: -37.882 Base-Backbone interact. energy: 0.424 local terms energy: -62.529811 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -132.010812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.010812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.010812 (E_RNA) where: Base-Base interactions energy: -50.021 where: short stacking energy: -32.992 Base-Backbone interact. energy: -0.770 local terms energy: -81.220480 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -104.569581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.569581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.569581 (E_RNA) where: Base-Base interactions energy: -45.769 where: short stacking energy: -26.310 Base-Backbone interact. energy: -0.366 local terms energy: -58.434045 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -10.452 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: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -398.120994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.120994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.120994 (E_RNA) where: Base-Base interactions energy: -266.563 where: short stacking energy: -121.864 Base-Backbone interact. energy: -0.492 local terms energy: -131.066502 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -373.380405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.380405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.380405 (E_RNA) where: Base-Base interactions energy: -256.780 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.122 local terms energy: -116.478429 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -367.894608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.894608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.894608 (E_RNA) where: Base-Base interactions energy: -249.820 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.882 local terms energy: -117.192196 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -32.977 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: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -347.464266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.464266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.464266 (E_RNA) where: Base-Base interactions energy: -245.223 where: short stacking energy: -100.409 Base-Backbone interact. energy: -0.243 local terms energy: -101.998668 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -330.970081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.970081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.970081 (E_RNA) where: Base-Base interactions energy: -223.850 where: short stacking energy: -92.380 Base-Backbone interact. energy: -0.029 local terms energy: -107.090949 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -314.177120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.177120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.177120 (E_RNA) where: Base-Base interactions energy: -208.805 where: short stacking energy: -81.763 Base-Backbone interact. energy: -0.439 local terms energy: -104.932770 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -19.728 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: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -307.596898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.596898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.596898 (E_RNA) where: Base-Base interactions energy: -217.891 where: short stacking energy: -90.722 Base-Backbone interact. energy: -0.387 local terms energy: -89.318942 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -15.892 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: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -116.828225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.828225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.828225 (E_RNA) where: Base-Base interactions energy: -52.311 where: short stacking energy: -23.251 Base-Backbone interact. energy: -0.632 local terms energy: -63.885527 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: 4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -113.057102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.057102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.057102 (E_RNA) where: Base-Base interactions energy: -49.119 where: short stacking energy: -45.164 Base-Backbone interact. energy: -1.065 local terms energy: -62.873723 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: 1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -96.719252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.719252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.719252 (E_RNA) where: Base-Base interactions energy: -33.165 where: short stacking energy: -31.651 Base-Backbone interact. energy: -0.479 local terms energy: -63.075971 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: 3.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -391.448724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.448724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.448724 (E_RNA) where: Base-Base interactions energy: -265.272 where: short stacking energy: -119.920 Base-Backbone interact. energy: -0.008 local terms energy: -126.169339 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -367.530386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.530386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.530386 (E_RNA) where: Base-Base interactions energy: -250.554 where: short stacking energy: -113.374 Base-Backbone interact. energy: -1.537 local terms energy: -115.439030 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -370.598185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.598185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.598185 (E_RNA) where: Base-Base interactions energy: -251.580 where: short stacking energy: -111.351 Base-Backbone interact. energy: -0.336 local terms energy: -118.682594 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -352.578578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.578578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.578578 (E_RNA) where: Base-Base interactions energy: -238.839 where: short stacking energy: -95.893 Base-Backbone interact. energy: -0.361 local terms energy: -113.378972 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -32.279 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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -336.448741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.448741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.448741 (E_RNA) where: Base-Base interactions energy: -231.718 where: short stacking energy: -94.851 Base-Backbone interact. energy: -0.111 local terms energy: -104.619491 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -328.037513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.037513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.037513 (E_RNA) where: Base-Base interactions energy: -226.987 where: short stacking energy: -97.942 Base-Backbone interact. energy: -0.384 local terms energy: -100.666676 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -300.864866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.864866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.864866 (E_RNA) where: Base-Base interactions energy: -209.925 where: short stacking energy: -77.418 Base-Backbone interact. energy: -0.491 local terms energy: -90.449258 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -123.978867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.978867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.978867 (E_RNA) where: Base-Base interactions energy: -54.546 where: short stacking energy: -46.677 Base-Backbone interact. energy: -0.354 local terms energy: -69.078142 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -10.023 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -113.834862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.834862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.834862 (E_RNA) where: Base-Base interactions energy: -37.050 where: short stacking energy: -34.293 Base-Backbone interact. energy: -0.237 local terms energy: -76.548180 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -12.953 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: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -110.310270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.310270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.310270 (E_RNA) where: Base-Base interactions energy: -38.207 where: short stacking energy: -25.839 Base-Backbone interact. energy: -0.288 local terms energy: -71.815191 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: 0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -393.503599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.503599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.503599 (E_RNA) where: Base-Base interactions energy: -261.993 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.097 local terms energy: -131.413307 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -389.178634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.178634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.178634 (E_RNA) where: Base-Base interactions energy: -253.119 where: short stacking energy: -120.327 Base-Backbone interact. energy: -0.487 local terms energy: -135.572308 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -377.371538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.371538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.371538 (E_RNA) where: Base-Base interactions energy: -254.708 where: short stacking energy: -114.919 Base-Backbone interact. energy: -0.046 local terms energy: -122.617705 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -344.129493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.129493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.129493 (E_RNA) where: Base-Base interactions energy: -221.485 where: short stacking energy: -97.381 Base-Backbone interact. energy: 0.434 local terms energy: -123.078498 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -331.243249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.243249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.243249 (E_RNA) where: Base-Base interactions energy: -228.814 where: short stacking energy: -86.664 Base-Backbone interact. energy: -0.667 local terms energy: -101.762284 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -314.288659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.288659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.288659 (E_RNA) where: Base-Base interactions energy: -219.513 where: short stacking energy: -83.438 Base-Backbone interact. energy: 0.083 local terms energy: -94.858765 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -15.740 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: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -303.858065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.858065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.858065 (E_RNA) where: Base-Base interactions energy: -198.295 where: short stacking energy: -79.425 Base-Backbone interact. energy: -0.764 local terms energy: -104.799594 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -117.209398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.209398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.209398 (E_RNA) where: Base-Base interactions energy: -36.947 where: short stacking energy: -36.287 Base-Backbone interact. energy: -0.109 local terms energy: -80.152650 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -2.263 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: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -129.484369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.484369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.484369 (E_RNA) where: Base-Base interactions energy: -69.867 where: short stacking energy: -37.694 Base-Backbone interact. energy: -0.297 local terms energy: -59.319681 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -11.759 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: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -113.205504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.205504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.205504 (E_RNA) where: Base-Base interactions energy: -43.056 where: short stacking energy: -34.288 Base-Backbone interact. energy: -0.557 local terms energy: -69.592298 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -1.362 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: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -399.696472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.696472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.696472 (E_RNA) where: Base-Base interactions energy: -265.508 where: short stacking energy: -125.498 Base-Backbone interact. energy: -1.044 local terms energy: -133.144117 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -388.533474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.533474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.533474 (E_RNA) where: Base-Base interactions energy: -264.906 where: short stacking energy: -121.726 Base-Backbone interact. energy: -0.011 local terms energy: -123.616891 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -378.172806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.172806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.172806 (E_RNA) where: Base-Base interactions energy: -256.449 where: short stacking energy: -116.131 Base-Backbone interact. energy: -0.462 local terms energy: -121.261887 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -349.333632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.333632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.333632 (E_RNA) where: Base-Base interactions energy: -236.844 where: short stacking energy: -110.437 Base-Backbone interact. energy: -0.044 local terms energy: -112.445381 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -319.596298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.596298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.596298 (E_RNA) where: Base-Base interactions energy: -218.504 where: short stacking energy: -90.266 Base-Backbone interact. energy: -0.322 local terms energy: -100.770549 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -318.724871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.724871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.724871 (E_RNA) where: Base-Base interactions energy: -226.832 where: short stacking energy: -77.469 Base-Backbone interact. energy: -0.459 local terms energy: -91.434525 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -318.384582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.384582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.384582 (E_RNA) where: Base-Base interactions energy: -216.790 where: short stacking energy: -90.659 Base-Backbone interact. energy: -0.566 local terms energy: -101.028634 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -179.449688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.449688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.449688 (E_RNA) where: Base-Base interactions energy: -105.587 where: short stacking energy: -48.877 Base-Backbone interact. energy: -0.739 local terms energy: -73.123674 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -3.232 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: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -113.901056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.901056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.901056 (E_RNA) where: Base-Base interactions energy: -41.787 where: short stacking energy: -30.820 Base-Backbone interact. energy: -0.043 local terms energy: -72.071988 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: 1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -119.019522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.019522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.019522 (E_RNA) where: Base-Base interactions energy: -43.065 where: short stacking energy: -40.870 Base-Backbone interact. energy: -0.793 local terms energy: -75.161421 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -5.133 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -390.817415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.817415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.817415 (E_RNA) where: Base-Base interactions energy: -260.136 where: short stacking energy: -119.545 Base-Backbone interact. energy: -0.842 local terms energy: -129.838623 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -395.865735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.865735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.865735 (E_RNA) where: Base-Base interactions energy: -265.298 where: short stacking energy: -119.208 Base-Backbone interact. energy: -1.426 local terms energy: -129.141151 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -366.849371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.849371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.849371 (E_RNA) where: Base-Base interactions energy: -240.525 where: short stacking energy: -107.808 Base-Backbone interact. energy: 0.819 local terms energy: -127.143095 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -334.873259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.873259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.873259 (E_RNA) where: Base-Base interactions energy: -213.330 where: short stacking energy: -90.649 Base-Backbone interact. energy: -0.139 local terms energy: -121.404685 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -322.510004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.510004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.510004 (E_RNA) where: Base-Base interactions energy: -223.718 where: short stacking energy: -98.734 Base-Backbone interact. energy: -0.801 local terms energy: -97.991883 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -312.419369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.419369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.419369 (E_RNA) where: Base-Base interactions energy: -204.254 where: short stacking energy: -84.655 Base-Backbone interact. energy: -0.606 local terms energy: -107.559298 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -313.008666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.008666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.008666 (E_RNA) where: Base-Base interactions energy: -208.973 where: short stacking energy: -90.373 Base-Backbone interact. energy: -0.141 local terms energy: -103.894834 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -17.994 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: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -205.716216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.716216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.716216 (E_RNA) where: Base-Base interactions energy: -121.266 where: short stacking energy: -57.259 Base-Backbone interact. energy: -0.524 local terms energy: -83.925833 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -123.246790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.246790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.246790 (E_RNA) where: Base-Base interactions energy: -46.998 where: short stacking energy: -39.891 Base-Backbone interact. energy: 1.129 local terms energy: -77.377203 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -109.370198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.370198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.370198 (E_RNA) where: Base-Base interactions energy: -44.825 where: short stacking energy: -40.409 Base-Backbone interact. energy: -0.344 local terms energy: -64.201583 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -413.518561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.518561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.518561 (E_RNA) where: Base-Base interactions energy: -280.045 where: short stacking energy: -124.548 Base-Backbone interact. energy: -0.000 local terms energy: -133.472650 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -386.668184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.668184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.668184 (E_RNA) where: Base-Base interactions energy: -258.058 where: short stacking energy: -123.883 Base-Backbone interact. energy: -0.092 local terms energy: -128.518207 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -394.407484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.407484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.407484 (E_RNA) where: Base-Base interactions energy: -266.881 where: short stacking energy: -114.470 Base-Backbone interact. energy: -0.932 local terms energy: -126.593951 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -343.200709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.200709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.200709 (E_RNA) where: Base-Base interactions energy: -230.708 where: short stacking energy: -100.265 Base-Backbone interact. energy: -0.967 local terms energy: -111.524956 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -29.927 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: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -337.678685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.678685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.678685 (E_RNA) where: Base-Base interactions energy: -223.767 where: short stacking energy: -98.270 Base-Backbone interact. energy: -0.708 local terms energy: -113.203779 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -26.325 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: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -328.165206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.165206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.165206 (E_RNA) where: Base-Base interactions energy: -214.106 where: short stacking energy: -84.715 Base-Backbone interact. energy: -0.769 local terms energy: -113.290619 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -306.633291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.633291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.633291 (E_RNA) where: Base-Base interactions energy: -214.780 where: short stacking energy: -93.323 Base-Backbone interact. energy: -1.172 local terms energy: -90.680581 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -29.358 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: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -239.402488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.402488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.402488 (E_RNA) where: Base-Base interactions energy: -162.836 where: short stacking energy: -66.571 Base-Backbone interact. energy: 0.587 local terms energy: -77.154353 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -110.247990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.247990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.247990 (E_RNA) where: Base-Base interactions energy: -41.603 where: short stacking energy: -37.499 Base-Backbone interact. energy: 0.006 local terms energy: -68.650951 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -2.284 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -109.879585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.879585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.879585 (E_RNA) where: Base-Base interactions energy: -32.660 where: short stacking energy: -28.349 Base-Backbone interact. energy: 1.311 local terms energy: -78.530233 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: 7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -399.292087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.292087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.292087 (E_RNA) where: Base-Base interactions energy: -265.667 where: short stacking energy: -118.546 Base-Backbone interact. energy: -1.380 local terms energy: -132.245209 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -383.392672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.392672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.392672 (E_RNA) where: Base-Base interactions energy: -259.694 where: short stacking energy: -116.455 Base-Backbone interact. energy: -0.025 local terms energy: -123.673776 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -344.050448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.050448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.050448 (E_RNA) where: Base-Base interactions energy: -226.789 where: short stacking energy: -99.759 Base-Backbone interact. energy: -0.272 local terms energy: -116.989227 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -362.646269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.646269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.646269 (E_RNA) where: Base-Base interactions energy: -241.753 where: short stacking energy: -113.277 Base-Backbone interact. energy: -0.005 local terms energy: -120.888835 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -343.431059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.431059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.431059 (E_RNA) where: Base-Base interactions energy: -237.440 where: short stacking energy: -95.754 Base-Backbone interact. energy: -0.040 local terms energy: -105.950955 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -318.373361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.373361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.373361 (E_RNA) where: Base-Base interactions energy: -220.456 where: short stacking energy: -82.969 Base-Backbone interact. energy: -0.736 local terms energy: -97.181838 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -313.977369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.977369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.977369 (E_RNA) where: Base-Base interactions energy: -218.766 where: short stacking energy: -83.274 Base-Backbone interact. energy: -0.865 local terms energy: -94.346271 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -258.949493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.949493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.949493 (E_RNA) where: Base-Base interactions energy: -165.970 where: short stacking energy: -73.476 Base-Backbone interact. energy: 1.106 local terms energy: -94.085669 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -122.923728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.923728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.923728 (E_RNA) where: Base-Base interactions energy: -44.053 where: short stacking energy: -44.053 Base-Backbone interact. energy: -0.312 local terms energy: -78.559342 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -103.072906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.072906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.072906 (E_RNA) where: Base-Base interactions energy: -32.015 where: short stacking energy: -31.742 Base-Backbone interact. energy: -0.406 local terms energy: -70.651215 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -8.890 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: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -395.536150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.536150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.536150 (E_RNA) where: Base-Base interactions energy: -270.960 where: short stacking energy: -122.781 Base-Backbone interact. energy: 0.674 local terms energy: -125.249461 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -391.477278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.477278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.477278 (E_RNA) where: Base-Base interactions energy: -254.798 where: short stacking energy: -117.851 Base-Backbone interact. energy: -0.974 local terms energy: -135.705157 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -38.680 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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -346.141529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.141529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.141529 (E_RNA) where: Base-Base interactions energy: -231.566 where: short stacking energy: -103.621 Base-Backbone interact. energy: -0.281 local terms energy: -114.294840 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -31.191 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: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -343.958620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.958620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.958620 (E_RNA) where: Base-Base interactions energy: -227.960 where: short stacking energy: -97.928 Base-Backbone interact. energy: -0.879 local terms energy: -115.120358 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -345.232239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.232239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.232239 (E_RNA) where: Base-Base interactions energy: -229.419 where: short stacking energy: -100.703 Base-Backbone interact. energy: -0.306 local terms energy: -115.507387 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -32.624 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -321.778714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.778714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.778714 (E_RNA) where: Base-Base interactions energy: -215.448 where: short stacking energy: -87.846 Base-Backbone interact. energy: -0.151 local terms energy: -106.180127 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -307.840497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.840497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.840497 (E_RNA) where: Base-Base interactions energy: -210.499 where: short stacking energy: -81.541 Base-Backbone interact. energy: -0.622 local terms energy: -96.718997 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -14.725 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: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -251.717764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.717764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.717764 (E_RNA) where: Base-Base interactions energy: -161.753 where: short stacking energy: -70.265 Base-Backbone interact. energy: -0.480 local terms energy: -89.484339 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -12.707 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: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -118.097272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.097272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.097272 (E_RNA) where: Base-Base interactions energy: -41.759 where: short stacking energy: -41.759 Base-Backbone interact. energy: -0.061 local terms energy: -76.277297 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -11.236 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: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -102.812470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.812470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.812470 (E_RNA) where: Base-Base interactions energy: -43.358 where: short stacking energy: -38.080 Base-Backbone interact. energy: -0.422 local terms energy: -59.032193 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -394.348517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.348517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.348517 (E_RNA) where: Base-Base interactions energy: -271.928 where: short stacking energy: -124.052 Base-Backbone interact. energy: -0.001 local terms energy: -122.420127 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -388.940626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.940626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.940626 (E_RNA) where: Base-Base interactions energy: -265.837 where: short stacking energy: -128.171 Base-Backbone interact. energy: -0.726 local terms energy: -122.377392 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -341.306104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.306104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.306104 (E_RNA) where: Base-Base interactions energy: -237.608 where: short stacking energy: -94.283 Base-Backbone interact. energy: -0.045 local terms energy: -103.652754 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -339.559547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.559547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.559547 (E_RNA) where: Base-Base interactions energy: -236.897 where: short stacking energy: -91.902 Base-Backbone interact. energy: -0.146 local terms energy: -102.516204 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -24.875 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -328.043421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.043421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.043421 (E_RNA) where: Base-Base interactions energy: -227.073 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.165 local terms energy: -100.805426 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -358.724938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.724938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.724938 (E_RNA) where: Base-Base interactions energy: -248.606 where: short stacking energy: -116.255 Base-Backbone interact. energy: -0.248 local terms energy: -109.871394 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -315.657151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.657151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.657151 (E_RNA) where: Base-Base interactions energy: -205.767 where: short stacking energy: -99.937 Base-Backbone interact. energy: -0.035 local terms energy: -109.855765 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -31.104 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: 180 Temperature: 1.250000 Total energy: -256.323471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.323471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.323471 (E_RNA) where: Base-Base interactions energy: -165.585 where: short stacking energy: -69.605 Base-Backbone interact. energy: -0.227 local terms energy: -90.511404 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -11.840 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -102.808373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.808373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.808373 (E_RNA) where: Base-Base interactions energy: -44.718 where: short stacking energy: -31.118 Base-Backbone interact. energy: -0.571 local terms energy: -57.518520 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: 0.309 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: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -103.766670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.766670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.766670 (E_RNA) where: Base-Base interactions energy: -29.430 where: short stacking energy: -29.938 Base-Backbone interact. energy: -0.565 local terms energy: -73.771859 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -391.872713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.872713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.872713 (E_RNA) where: Base-Base interactions energy: -269.320 where: short stacking energy: -125.729 Base-Backbone interact. energy: -0.724 local terms energy: -121.828471 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -389.912457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.912457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.912457 (E_RNA) where: Base-Base interactions energy: -261.750 where: short stacking energy: -119.985 Base-Backbone interact. energy: -0.829 local terms energy: -127.333977 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -35.755 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -337.773406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.773406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.773406 (E_RNA) where: Base-Base interactions energy: -227.058 where: short stacking energy: -85.375 Base-Backbone interact. energy: -0.871 local terms energy: -109.843857 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -17.485 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -330.194760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.194760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.194760 (E_RNA) where: Base-Base interactions energy: -233.195 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.020 local terms energy: -96.979718 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -328.138599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.138599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.138599 (E_RNA) where: Base-Base interactions energy: -213.720 where: short stacking energy: -78.947 Base-Backbone interact. energy: -0.784 local terms energy: -113.635033 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -22.475 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: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -325.827547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.827547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.827547 (E_RNA) where: Base-Base interactions energy: -217.901 where: short stacking energy: -90.147 Base-Backbone interact. energy: -0.182 local terms energy: -107.744197 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -31.351 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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -347.424706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.424706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.424706 (E_RNA) where: Base-Base interactions energy: -227.745 where: short stacking energy: -101.963 Base-Backbone interact. energy: -0.597 local terms energy: -119.083285 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -298.290056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.290056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.290056 (E_RNA) where: Base-Base interactions energy: -206.620 where: short stacking energy: -92.920 Base-Backbone interact. energy: -0.168 local terms energy: -91.501235 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -29.448 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -118.198489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.198489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.198489 (E_RNA) where: Base-Base interactions energy: -56.475 where: short stacking energy: -55.272 Base-Backbone interact. energy: -0.144 local terms energy: -61.579628 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -4.888 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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -110.618258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.618258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.618258 (E_RNA) where: Base-Base interactions energy: -53.610 where: short stacking energy: -26.342 Base-Backbone interact. energy: -0.435 local terms energy: -56.573574 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: 8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -398.305084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.305084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.305084 (E_RNA) where: Base-Base interactions energy: -276.439 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.003 local terms energy: -121.863513 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -388.122293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.122293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.122293 (E_RNA) where: Base-Base interactions energy: -262.035 where: short stacking energy: -116.773 Base-Backbone interact. energy: -0.201 local terms energy: -125.886714 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -349.089607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.089607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.089607 (E_RNA) where: Base-Base interactions energy: -240.995 where: short stacking energy: -101.099 Base-Backbone interact. energy: -0.732 local terms energy: -107.362480 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -26.866 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: 182 Temperature: 1.050000 Total energy: -329.059574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.059574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.059574 (E_RNA) where: Base-Base interactions energy: -226.470 where: short stacking energy: -97.192 Base-Backbone interact. energy: -0.059 local terms energy: -102.530274 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -28.020 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: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -320.777874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.777874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.777874 (E_RNA) where: Base-Base interactions energy: -217.337 where: short stacking energy: -87.828 Base-Backbone interact. energy: -1.209 local terms energy: -102.231164 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -316.447213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.447213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.447213 (E_RNA) where: Base-Base interactions energy: -206.147 where: short stacking energy: -94.079 Base-Backbone interact. energy: -0.055 local terms energy: -110.244819 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -28.799 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: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -326.830996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.830996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.830996 (E_RNA) where: Base-Base interactions energy: -223.528 where: short stacking energy: -104.674 Base-Backbone interact. energy: -0.089 local terms energy: -103.213770 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -256.534399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.534399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.534399 (E_RNA) where: Base-Base interactions energy: -169.697 where: short stacking energy: -76.032 Base-Backbone interact. energy: 0.020 local terms energy: -86.857928 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -3.550 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -151.741712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.741712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.741712 (E_RNA) where: Base-Base interactions energy: -76.030 where: short stacking energy: -47.889 Base-Backbone interact. energy: -0.228 local terms energy: -75.483399 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -12.429 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -106.458649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.458649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.458649 (E_RNA) where: Base-Base interactions energy: -39.353 where: short stacking energy: -35.838 Base-Backbone interact. energy: -0.320 local terms energy: -66.785397 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -9.758 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: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -387.371954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.371954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.371954 (E_RNA) where: Base-Base interactions energy: -260.821 where: short stacking energy: -117.201 Base-Backbone interact. energy: -0.331 local terms energy: -126.219998 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -382.326427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.326427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.326427 (E_RNA) where: Base-Base interactions energy: -260.112 where: short stacking energy: -115.053 Base-Backbone interact. energy: -0.645 local terms energy: -121.569141 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -35.159 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: 183 Temperature: 1.000000 Total energy: -353.137658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.137658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.137658 (E_RNA) where: Base-Base interactions energy: -237.658 where: short stacking energy: -95.005 Base-Backbone interact. energy: -0.207 local terms energy: -115.273440 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -338.922975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.922975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.922975 (E_RNA) where: Base-Base interactions energy: -227.747 where: short stacking energy: -88.301 Base-Backbone interact. energy: 0.252 local terms energy: -111.427976 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -323.567070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.567070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.567070 (E_RNA) where: Base-Base interactions energy: -218.053 where: short stacking energy: -87.038 Base-Backbone interact. energy: -0.032 local terms energy: -105.481957 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -310.790916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.790916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.790916 (E_RNA) where: Base-Base interactions energy: -210.115 where: short stacking energy: -90.725 Base-Backbone interact. energy: -0.035 local terms energy: -100.641470 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -303.032548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.032548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.032548 (E_RNA) where: Base-Base interactions energy: -205.795 where: short stacking energy: -85.089 Base-Backbone interact. energy: -0.909 local terms energy: -96.328735 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -27.416 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -277.313864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.313864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.313864 (E_RNA) where: Base-Base interactions energy: -191.717 where: short stacking energy: -70.197 Base-Backbone interact. energy: -0.194 local terms energy: -85.402883 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -115.645888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.645888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.645888 (E_RNA) where: Base-Base interactions energy: -48.232 where: short stacking energy: -43.807 Base-Backbone interact. energy: -0.133 local terms energy: -67.281031 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -4.450 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: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -109.928215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.928215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.928215 (E_RNA) where: Base-Base interactions energy: -30.647 where: short stacking energy: -28.063 Base-Backbone interact. energy: -0.526 local terms energy: -78.754903 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -2.275 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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -386.921077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.921077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.921077 (E_RNA) where: Base-Base interactions energy: -264.115 where: short stacking energy: -121.260 Base-Backbone interact. energy: -0.003 local terms energy: -122.803425 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -36.910 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: 184 Temperature: 0.950000 Total energy: -395.342048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.342048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.342048 (E_RNA) where: Base-Base interactions energy: -272.927 where: short stacking energy: -125.807 Base-Backbone interact. energy: -0.872 local terms energy: -121.542612 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -332.703351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.703351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.703351 (E_RNA) where: Base-Base interactions energy: -227.304 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.496 local terms energy: -104.903542 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -31.233 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: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -346.103126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.103126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.103126 (E_RNA) where: Base-Base interactions energy: -234.027 where: short stacking energy: -99.158 Base-Backbone interact. energy: -0.249 local terms energy: -111.826930 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -28.366 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -314.409828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.409828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.409828 (E_RNA) where: Base-Base interactions energy: -214.885 where: short stacking energy: -97.886 Base-Backbone interact. energy: -0.099 local terms energy: -99.426026 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -25.701 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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -316.037234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.037234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.037234 (E_RNA) where: Base-Base interactions energy: -198.587 where: short stacking energy: -81.970 Base-Backbone interact. energy: -0.879 local terms energy: -116.570772 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -28.734 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -314.477899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.477899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.477899 (E_RNA) where: Base-Base interactions energy: -217.077 where: short stacking energy: -84.365 Base-Backbone interact. energy: -0.361 local terms energy: -97.039833 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -291.732642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.732642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.732642 (E_RNA) where: Base-Base interactions energy: -192.062 where: short stacking energy: -71.663 Base-Backbone interact. energy: -0.113 local terms energy: -99.557286 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -122.062079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.062079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.062079 (E_RNA) where: Base-Base interactions energy: -53.712 where: short stacking energy: -41.869 Base-Backbone interact. energy: -0.336 local terms energy: -68.014524 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -115.513495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.513495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.513495 (E_RNA) where: Base-Base interactions energy: -40.850 where: short stacking energy: -32.145 Base-Backbone interact. energy: -0.271 local terms energy: -74.392882 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -392.153219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.153219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.153219 (E_RNA) where: Base-Base interactions energy: -269.653 where: short stacking energy: -110.534 Base-Backbone interact. energy: -0.035 local terms energy: -122.465405 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -386.229687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.229687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.229687 (E_RNA) where: Base-Base interactions energy: -262.797 where: short stacking energy: -122.134 Base-Backbone interact. energy: -0.424 local terms energy: -123.008908 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -358.249759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.249759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.249759 (E_RNA) where: Base-Base interactions energy: -242.623 where: short stacking energy: -95.199 Base-Backbone interact. energy: -0.094 local terms energy: -115.531843 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -327.407742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.407742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.407742 (E_RNA) where: Base-Base interactions energy: -223.721 where: short stacking energy: -97.533 Base-Backbone interact. energy: -0.040 local terms energy: -103.646663 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -340.441941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.441941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.441941 (E_RNA) where: Base-Base interactions energy: -228.376 where: short stacking energy: -93.826 Base-Backbone interact. energy: -1.195 local terms energy: -110.870184 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -338.697325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.697325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.697325 (E_RNA) where: Base-Base interactions energy: -230.818 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.077 local terms energy: -107.802285 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -33.322 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -318.891189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.891189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.891189 (E_RNA) where: Base-Base interactions energy: -212.071 where: short stacking energy: -85.222 Base-Backbone interact. energy: -0.492 local terms energy: -106.328343 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -298.833759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.833759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.833759 (E_RNA) where: Base-Base interactions energy: -195.949 where: short stacking energy: -87.778 Base-Backbone interact. energy: 0.645 local terms energy: -103.530162 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -124.697719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.697719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.697719 (E_RNA) where: Base-Base interactions energy: -41.713 where: short stacking energy: -40.533 Base-Backbone interact. energy: -0.850 local terms energy: -82.134385 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -114.334055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.334055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.334055 (E_RNA) where: Base-Base interactions energy: -51.088 where: short stacking energy: -38.079 Base-Backbone interact. energy: -0.335 local terms energy: -62.910841 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -390.518538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.518538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.518538 (E_RNA) where: Base-Base interactions energy: -263.329 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.250 local terms energy: -126.939959 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -377.277204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.277204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.277204 (E_RNA) where: Base-Base interactions energy: -255.415 where: short stacking energy: -107.050 Base-Backbone interact. energy: -0.165 local terms energy: -121.697609 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -354.336907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.336907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.336907 (E_RNA) where: Base-Base interactions energy: -233.962 where: short stacking energy: -98.383 Base-Backbone interact. energy: -0.061 local terms energy: -120.313384 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -351.179441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.179441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.179441 (E_RNA) where: Base-Base interactions energy: -246.080 where: short stacking energy: -92.952 Base-Backbone interact. energy: -0.661 local terms energy: -104.438458 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -25.532 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: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -358.048357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.048357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.048357 (E_RNA) where: Base-Base interactions energy: -236.710 where: short stacking energy: -103.187 Base-Backbone interact. energy: -0.673 local terms energy: -120.664724 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -333.402209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.402209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.402209 (E_RNA) where: Base-Base interactions energy: -222.675 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.219 local terms energy: -110.508570 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -291.349517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.349517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.349517 (E_RNA) where: Base-Base interactions energy: -195.869 where: short stacking energy: -85.468 Base-Backbone interact. energy: -0.376 local terms energy: -95.104375 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -22.694 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: 186 Temperature: 1.250000 Total energy: -307.776774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.776774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.776774 (E_RNA) where: Base-Base interactions energy: -201.417 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.606 local terms energy: -105.754267 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -24.736 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -116.744167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.744167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.744167 (E_RNA) where: Base-Base interactions energy: -53.296 where: short stacking energy: -38.228 Base-Backbone interact. energy: -0.163 local terms energy: -63.284673 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -114.794709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.794709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.794709 (E_RNA) where: Base-Base interactions energy: -53.434 where: short stacking energy: -32.991 Base-Backbone interact. energy: 2.594 local terms energy: -63.955589 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -382.159485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.159485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.159485 (E_RNA) where: Base-Base interactions energy: -270.139 where: short stacking energy: -121.096 Base-Backbone interact. energy: -0.016 local terms energy: -112.004531 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -34.434 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -386.542538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.542538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.542538 (E_RNA) where: Base-Base interactions energy: -261.179 where: short stacking energy: -115.405 Base-Backbone interact. energy: -1.271 local terms energy: -124.092958 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -336.112879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.112879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.112879 (E_RNA) where: Base-Base interactions energy: -226.659 where: short stacking energy: -96.804 Base-Backbone interact. energy: -0.122 local terms energy: -109.330999 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -363.112389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.112389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.112389 (E_RNA) where: Base-Base interactions energy: -239.003 where: short stacking energy: -102.529 Base-Backbone interact. energy: -0.099 local terms energy: -124.011098 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -333.425534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.425534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.425534 (E_RNA) where: Base-Base interactions energy: -230.901 where: short stacking energy: -91.984 Base-Backbone interact. energy: -0.199 local terms energy: -102.325125 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -321.297668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.297668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.297668 (E_RNA) where: Base-Base interactions energy: -220.689 where: short stacking energy: -83.652 Base-Backbone interact. energy: 0.612 local terms energy: -101.220449 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -283.575635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.575635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.575635 (E_RNA) where: Base-Base interactions energy: -193.846 where: short stacking energy: -79.029 Base-Backbone interact. energy: 3.085 local terms energy: -92.814040 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -20.230 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: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -307.974693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.974693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.974693 (E_RNA) where: Base-Base interactions energy: -216.345 where: short stacking energy: -90.572 Base-Backbone interact. energy: -0.832 local terms energy: -90.796939 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -22.236 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: 187 Temperature: 1.300000 Total energy: -107.012836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.012836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.012836 (E_RNA) where: Base-Base interactions energy: -39.680 where: short stacking energy: -29.407 Base-Backbone interact. energy: -0.587 local terms energy: -66.746462 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -104.441724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.441724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.441724 (E_RNA) where: Base-Base interactions energy: -35.285 where: short stacking energy: -35.285 Base-Backbone interact. energy: 0.231 local terms energy: -69.387933 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -390.828711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.828711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.828711 (E_RNA) where: Base-Base interactions energy: -269.948 where: short stacking energy: -120.517 Base-Backbone interact. energy: -0.002 local terms energy: -120.879339 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -394.869889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.869889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.869889 (E_RNA) where: Base-Base interactions energy: -267.169 where: short stacking energy: -120.750 Base-Backbone interact. energy: -0.369 local terms energy: -127.331575 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -382.611425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.611425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.611425 (E_RNA) where: Base-Base interactions energy: -258.961 where: short stacking energy: -119.128 Base-Backbone interact. energy: 0.075 local terms energy: -123.725508 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -336.209162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.209162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.209162 (E_RNA) where: Base-Base interactions energy: -221.902 where: short stacking energy: -95.941 Base-Backbone interact. energy: -0.000 local terms energy: -114.307123 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -331.691970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.691970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.691970 (E_RNA) where: Base-Base interactions energy: -221.092 where: short stacking energy: -95.788 Base-Backbone interact. energy: -0.002 local terms energy: -110.597290 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -300.322436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.322436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.322436 (E_RNA) where: Base-Base interactions energy: -206.009 where: short stacking energy: -85.064 Base-Backbone interact. energy: -0.870 local terms energy: -93.442873 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -26.834 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -318.837220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.837220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.837220 (E_RNA) where: Base-Base interactions energy: -214.255 where: short stacking energy: -98.139 Base-Backbone interact. energy: -0.144 local terms energy: -104.437928 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -290.679231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.679231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.679231 (E_RNA) where: Base-Base interactions energy: -186.856 where: short stacking energy: -69.863 Base-Backbone interact. energy: -0.719 local terms energy: -103.104280 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -113.948401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.948401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.948401 (E_RNA) where: Base-Base interactions energy: -38.388 where: short stacking energy: -36.070 Base-Backbone interact. energy: -0.267 local terms energy: -75.293549 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -11.267 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: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -105.905461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.905461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.905461 (E_RNA) where: Base-Base interactions energy: -40.623 where: short stacking energy: -37.427 Base-Backbone interact. energy: 1.608 local terms energy: -66.890683 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -393.398321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.398321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.398321 (E_RNA) where: Base-Base interactions energy: -261.972 where: short stacking energy: -120.474 Base-Backbone interact. energy: -0.012 local terms energy: -131.414435 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -383.743568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.743568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.743568 (E_RNA) where: Base-Base interactions energy: -260.147 where: short stacking energy: -114.822 Base-Backbone interact. energy: -0.545 local terms energy: -123.051299 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -380.561799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.561799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.561799 (E_RNA) where: Base-Base interactions energy: -268.082 where: short stacking energy: -123.833 Base-Backbone interact. energy: -0.097 local terms energy: -112.382977 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -333.330958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.330958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.330958 (E_RNA) where: Base-Base interactions energy: -225.734 where: short stacking energy: -105.414 Base-Backbone interact. energy: -0.122 local terms energy: -107.475552 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -326.434058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.434058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.434058 (E_RNA) where: Base-Base interactions energy: -220.598 where: short stacking energy: -92.952 Base-Backbone interact. energy: -0.036 local terms energy: -105.799747 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -317.815397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.815397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.815397 (E_RNA) where: Base-Base interactions energy: -212.441 where: short stacking energy: -86.030 Base-Backbone interact. energy: -0.021 local terms energy: -105.353056 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -292.637212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.637212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.637212 (E_RNA) where: Base-Base interactions energy: -193.864 where: short stacking energy: -78.539 Base-Backbone interact. energy: 0.610 local terms energy: -99.383878 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -309.362629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.362629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.362629 (E_RNA) where: Base-Base interactions energy: -207.489 where: short stacking energy: -85.592 Base-Backbone interact. energy: -0.170 local terms energy: -101.704315 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -27.650 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: 189 Temperature: 1.300000 Total energy: -119.497449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.497449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.497449 (E_RNA) where: Base-Base interactions energy: -42.247 where: short stacking energy: -36.358 Base-Backbone interact. energy: 0.649 local terms energy: -77.898766 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -146.112803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.112803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.112803 (E_RNA) where: Base-Base interactions energy: -69.107 where: short stacking energy: -44.104 Base-Backbone interact. energy: -0.284 local terms energy: -76.721936 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -395.476463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.476463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.476463 (E_RNA) where: Base-Base interactions energy: -275.332 where: short stacking energy: -120.406 Base-Backbone interact. energy: -0.250 local terms energy: -119.893840 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -34.965 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -389.898933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.898933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.898933 (E_RNA) where: Base-Base interactions energy: -260.063 where: short stacking energy: -116.815 Base-Backbone interact. energy: -0.730 local terms energy: -129.106004 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -376.704575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.704575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.704575 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -116.785 Base-Backbone interact. energy: -0.066 local terms energy: -115.995106 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -330.674529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.674529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.674529 (E_RNA) where: Base-Base interactions energy: -217.734 where: short stacking energy: -99.125 Base-Backbone interact. energy: -3.676 local terms energy: -109.264154 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -32.767 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: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -342.514684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.514684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.514684 (E_RNA) where: Base-Base interactions energy: -240.967 where: short stacking energy: -96.454 Base-Backbone interact. energy: -0.066 local terms energy: -101.481506 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -340.255779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.255779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.255779 (E_RNA) where: Base-Base interactions energy: -234.707 where: short stacking energy: -94.924 Base-Backbone interact. energy: -0.613 local terms energy: -104.935364 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -298.521699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.521699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.521699 (E_RNA) where: Base-Base interactions energy: -204.402 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.058 local terms energy: -94.062129 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -244.777969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.777969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.777969 (E_RNA) where: Base-Base interactions energy: -157.140 where: short stacking energy: -67.598 Base-Backbone interact. energy: -0.956 local terms energy: -86.681143 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -12.484 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: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -113.049129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.049129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.049129 (E_RNA) where: Base-Base interactions energy: -47.198 where: short stacking energy: -40.411 Base-Backbone interact. energy: -0.485 local terms energy: -65.365625 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -9.612 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: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -109.000087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.000087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.000087 (E_RNA) where: Base-Base interactions energy: -39.374 where: short stacking energy: -19.746 Base-Backbone interact. energy: -0.624 local terms energy: -69.002030 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -9.632 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: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -394.561495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.561495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.561495 (E_RNA) where: Base-Base interactions energy: -271.841 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.942 local terms energy: -121.779188 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -387.476411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.476411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.476411 (E_RNA) where: Base-Base interactions energy: -265.787 where: short stacking energy: -123.759 Base-Backbone interact. energy: -0.311 local terms energy: -121.378855 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -373.545978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.545978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.545978 (E_RNA) where: Base-Base interactions energy: -250.014 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.098 local terms energy: -123.434474 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -340.579674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.579674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.579674 (E_RNA) where: Base-Base interactions energy: -230.148 where: short stacking energy: -85.369 Base-Backbone interact. energy: -0.665 local terms energy: -109.766634 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -324.093946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.093946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.093946 (E_RNA) where: Base-Base interactions energy: -211.952 where: short stacking energy: -90.008 Base-Backbone interact. energy: -0.430 local terms energy: -111.711263 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -335.233649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.233649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.233649 (E_RNA) where: Base-Base interactions energy: -224.238 where: short stacking energy: -89.930 Base-Backbone interact. energy: -0.114 local terms energy: -110.881320 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -29.216 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: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -279.409677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.409677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.409677 (E_RNA) where: Base-Base interactions energy: -194.908 where: short stacking energy: -75.230 Base-Backbone interact. energy: -0.352 local terms energy: -84.149226 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -228.909781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.909781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.909781 (E_RNA) where: Base-Base interactions energy: -147.720 where: short stacking energy: -69.614 Base-Backbone interact. energy: 1.241 local terms energy: -82.430527 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -14.830 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -112.684105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.684105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.684105 (E_RNA) where: Base-Base interactions energy: -40.046 where: short stacking energy: -27.642 Base-Backbone interact. energy: -0.189 local terms energy: -72.448845 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: 1.165 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: 191 Temperature: 1.350000 Total energy: -118.449060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.449060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.449060 (E_RNA) where: Base-Base interactions energy: -43.358 where: short stacking energy: -37.221 Base-Backbone interact. energy: -0.304 local terms energy: -74.787353 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -13.697 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: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -398.642609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.642609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.642609 (E_RNA) where: Base-Base interactions energy: -266.606 where: short stacking energy: -121.888 Base-Backbone interact. energy: -1.639 local terms energy: -130.397766 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -372.373430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.373430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.373430 (E_RNA) where: Base-Base interactions energy: -266.334 where: short stacking energy: -108.604 Base-Backbone interact. energy: -0.224 local terms energy: -105.814999 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -28.848 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -359.029001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.029001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.029001 (E_RNA) where: Base-Base interactions energy: -251.927 where: short stacking energy: -97.290 Base-Backbone interact. energy: -0.348 local terms energy: -106.754383 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -375.960958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.960958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.960958 (E_RNA) where: Base-Base interactions energy: -255.286 where: short stacking energy: -113.236 Base-Backbone interact. energy: -0.123 local terms energy: -120.551590 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -35.223 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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -331.672675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.672675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.672675 (E_RNA) where: Base-Base interactions energy: -214.509 where: short stacking energy: -96.067 Base-Backbone interact. energy: -0.314 local terms energy: -116.849482 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -334.976845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.976845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.976845 (E_RNA) where: Base-Base interactions energy: -222.688 where: short stacking energy: -97.658 Base-Backbone interact. energy: -0.002 local terms energy: -112.286677 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -297.953697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.953697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.953697 (E_RNA) where: Base-Base interactions energy: -200.913 where: short stacking energy: -84.385 Base-Backbone interact. energy: -0.484 local terms energy: -96.556404 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -222.281626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.281626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.281626 (E_RNA) where: Base-Base interactions energy: -144.447 where: short stacking energy: -53.778 Base-Backbone interact. energy: -0.272 local terms energy: -77.562164 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -4.716 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: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -121.587321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.587321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.587321 (E_RNA) where: Base-Base interactions energy: -40.430 where: short stacking energy: -32.753 Base-Backbone interact. energy: -0.864 local terms energy: -80.292817 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -4.963 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: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -109.996981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.996981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.996981 (E_RNA) where: Base-Base interactions energy: -39.665 where: short stacking energy: -30.785 Base-Backbone interact. energy: -0.183 local terms energy: -70.148411 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -393.201652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.201652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.201652 (E_RNA) where: Base-Base interactions energy: -270.756 where: short stacking energy: -119.660 Base-Backbone interact. energy: -0.003 local terms energy: -122.443247 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -38.214 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -383.346766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.346766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.346766 (E_RNA) where: Base-Base interactions energy: -261.187 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.106 local terms energy: -122.054192 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -37.099 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -333.661440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.661440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.661440 (E_RNA) where: Base-Base interactions energy: -235.763 where: short stacking energy: -98.216 Base-Backbone interact. energy: -0.213 local terms energy: -97.685227 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -374.578878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.578878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.578878 (E_RNA) where: Base-Base interactions energy: -257.326 where: short stacking energy: -110.108 Base-Backbone interact. energy: -0.000 local terms energy: -117.252370 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -337.953100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.953100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.953100 (E_RNA) where: Base-Base interactions energy: -233.804 where: short stacking energy: -93.945 Base-Backbone interact. energy: 1.357 local terms energy: -105.506278 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -315.022254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.022254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.022254 (E_RNA) where: Base-Base interactions energy: -215.855 where: short stacking energy: -79.954 Base-Backbone interact. energy: 0.629 local terms energy: -99.796413 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -283.454555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.454555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.454555 (E_RNA) where: Base-Base interactions energy: -183.823 where: short stacking energy: -79.599 Base-Backbone interact. energy: 0.303 local terms energy: -99.934789 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -237.006498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.006498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.006498 (E_RNA) where: Base-Base interactions energy: -150.185 where: short stacking energy: -66.625 Base-Backbone interact. energy: -1.134 local terms energy: -85.688277 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -118.725625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.725625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.725625 (E_RNA) where: Base-Base interactions energy: -52.753 where: short stacking energy: -38.295 Base-Backbone interact. energy: 0.843 local terms energy: -66.815162 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -8.411 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: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -101.746240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.746240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.746240 (E_RNA) where: Base-Base interactions energy: -30.599 where: short stacking energy: -26.933 Base-Backbone interact. energy: -0.330 local terms energy: -70.816996 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: 1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -398.898355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.898355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.898355 (E_RNA) where: Base-Base interactions energy: -272.346 where: short stacking energy: -122.249 Base-Backbone interact. energy: -1.619 local terms energy: -124.933056 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -388.265184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.265184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.265184 (E_RNA) where: Base-Base interactions energy: -259.275 where: short stacking energy: -118.384 Base-Backbone interact. energy: -0.875 local terms energy: -128.115941 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -373.343510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.343510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.343510 (E_RNA) where: Base-Base interactions energy: -257.249 where: short stacking energy: -114.034 Base-Backbone interact. energy: -0.046 local terms energy: -116.049090 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -342.096373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.096373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.096373 (E_RNA) where: Base-Base interactions energy: -241.612 where: short stacking energy: -94.947 Base-Backbone interact. energy: -1.215 local terms energy: -99.269784 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -28.990 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: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -347.049801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.049801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.049801 (E_RNA) where: Base-Base interactions energy: -242.654 where: short stacking energy: -99.219 Base-Backbone interact. energy: -0.316 local terms energy: -104.079923 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -317.681462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.681462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.681462 (E_RNA) where: Base-Base interactions energy: -214.124 where: short stacking energy: -89.132 Base-Backbone interact. energy: -0.279 local terms energy: -103.278475 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -28.015 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: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -281.185250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.185250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.185250 (E_RNA) where: Base-Base interactions energy: -188.109 where: short stacking energy: -78.416 Base-Backbone interact. energy: -0.207 local terms energy: -92.869492 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -13.779 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: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -205.077265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.077265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.077265 (E_RNA) where: Base-Base interactions energy: -117.900 where: short stacking energy: -59.972 Base-Backbone interact. energy: -0.327 local terms energy: -86.850969 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -16.280 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -125.468836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.468836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.468836 (E_RNA) where: Base-Base interactions energy: -59.535 where: short stacking energy: -24.512 Base-Backbone interact. energy: -0.001 local terms energy: -65.932494 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: 5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -119.413011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.413011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.413011 (E_RNA) where: Base-Base interactions energy: -43.675 where: short stacking energy: -37.283 Base-Backbone interact. energy: 0.037 local terms energy: -75.775499 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -12.308 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: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -388.222331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.222331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.222331 (E_RNA) where: Base-Base interactions energy: -254.242 where: short stacking energy: -116.754 Base-Backbone interact. energy: 0.748 local terms energy: -134.727505 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -33.988 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -382.013513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.013513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.013513 (E_RNA) where: Base-Base interactions energy: -261.789 where: short stacking energy: -117.953 Base-Backbone interact. energy: -0.025 local terms energy: -120.200055 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -383.778779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.778779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.778779 (E_RNA) where: Base-Base interactions energy: -256.046 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.012 local terms energy: -127.721236 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -35.781 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: 195 Temperature: 1.050000 Total energy: -351.621989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.621989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.621989 (E_RNA) where: Base-Base interactions energy: -243.513 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.089 local terms energy: -108.020168 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -324.944315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.944315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.944315 (E_RNA) where: Base-Base interactions energy: -217.846 where: short stacking energy: -80.141 Base-Backbone interact. energy: 0.558 local terms energy: -107.657080 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -20.602 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: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -320.082994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.082994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.082994 (E_RNA) where: Base-Base interactions energy: -213.871 where: short stacking energy: -80.509 Base-Backbone interact. energy: -0.018 local terms energy: -106.194109 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -284.996142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.996142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.996142 (E_RNA) where: Base-Base interactions energy: -188.437 where: short stacking energy: -87.143 Base-Backbone interact. energy: -0.218 local terms energy: -96.340571 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -204.000299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.000299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.000299 (E_RNA) where: Base-Base interactions energy: -119.294 where: short stacking energy: -53.155 Base-Backbone interact. energy: 0.463 local terms energy: -85.169147 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -122.286472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.286472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.286472 (E_RNA) where: Base-Base interactions energy: -52.949 where: short stacking energy: -26.479 Base-Backbone interact. energy: -0.339 local terms energy: -68.998965 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: 2.863 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: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -106.765688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.765688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.765688 (E_RNA) where: Base-Base interactions energy: -35.611 where: short stacking energy: -35.611 Base-Backbone interact. energy: -0.106 local terms energy: -71.048944 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -393.908640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.908640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.908640 (E_RNA) where: Base-Base interactions energy: -267.315 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.292 local terms energy: -126.302004 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -396.640948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.640948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.640948 (E_RNA) where: Base-Base interactions energy: -270.183 where: short stacking energy: -124.740 Base-Backbone interact. energy: -0.112 local terms energy: -126.345980 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -382.078061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.078061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.078061 (E_RNA) where: Base-Base interactions energy: -254.434 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.841 local terms energy: -126.803908 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -315.939378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.939378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.939378 (E_RNA) where: Base-Base interactions energy: -208.431 where: short stacking energy: -93.985 Base-Backbone interact. energy: -1.322 local terms energy: -106.185910 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -325.157323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.157323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.157323 (E_RNA) where: Base-Base interactions energy: -224.749 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.163 local terms energy: -100.245672 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -324.733555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.733555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.733555 (E_RNA) where: Base-Base interactions energy: -215.033 where: short stacking energy: -82.582 Base-Backbone interact. energy: -0.102 local terms energy: -109.598745 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -25.939 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: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -289.077221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.077221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.077221 (E_RNA) where: Base-Base interactions energy: -197.820 where: short stacking energy: -78.012 Base-Backbone interact. energy: 0.707 local terms energy: -91.963367 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -278.170726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.170726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.170726 (E_RNA) where: Base-Base interactions energy: -185.634 where: short stacking energy: -74.475 Base-Backbone interact. energy: -2.160 local terms energy: -90.375995 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -8.830 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: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -111.885281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.885281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.885281 (E_RNA) where: Base-Base interactions energy: -44.588 where: short stacking energy: -34.837 Base-Backbone interact. energy: 4.116 local terms energy: -71.413418 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -9.308 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: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -121.605624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.605624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.605624 (E_RNA) where: Base-Base interactions energy: -56.996 where: short stacking energy: -34.485 Base-Backbone interact. energy: -0.371 local terms energy: -64.238891 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: 2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -391.674089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.674089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.674089 (E_RNA) where: Base-Base interactions energy: -264.744 where: short stacking energy: -119.468 Base-Backbone interact. energy: -1.715 local terms energy: -125.214837 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -393.732269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.732269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.732269 (E_RNA) where: Base-Base interactions energy: -266.639 where: short stacking energy: -117.200 Base-Backbone interact. energy: -0.002 local terms energy: -127.091060 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -384.268604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.268604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.268604 (E_RNA) where: Base-Base interactions energy: -270.458 where: short stacking energy: -118.229 Base-Backbone interact. energy: 0.657 local terms energy: -114.466776 where: bonds (distance) C4'-P energy: -10.772 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -344.404126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.404126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.404126 (E_RNA) where: Base-Base interactions energy: -233.076 where: short stacking energy: -102.769 Base-Backbone interact. energy: -0.268 local terms energy: -111.060451 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -33.669 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: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -321.313546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.313546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.313546 (E_RNA) where: Base-Base interactions energy: -213.792 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.936 local terms energy: -106.586247 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -27.911 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: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -321.477898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.477898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.477898 (E_RNA) where: Base-Base interactions energy: -218.561 where: short stacking energy: -92.082 Base-Backbone interact. energy: 0.470 local terms energy: -103.386042 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -243.950548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.950548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.950548 (E_RNA) where: Base-Base interactions energy: -147.498 where: short stacking energy: -64.910 Base-Backbone interact. energy: -0.196 local terms energy: -96.256150 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -261.250814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.250814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.250814 (E_RNA) where: Base-Base interactions energy: -174.650 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.006 local terms energy: -86.595388 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -111.112175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.112175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.112175 (E_RNA) where: Base-Base interactions energy: -35.727 where: short stacking energy: -25.905 Base-Backbone interact. energy: -0.508 local terms energy: -74.877009 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -101.852001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.852001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.852001 (E_RNA) where: Base-Base interactions energy: -38.700 where: short stacking energy: -25.437 Base-Backbone interact. energy: -0.675 local terms energy: -62.477001 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: 6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -391.445348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.445348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.445348 (E_RNA) where: Base-Base interactions energy: -264.427 where: short stacking energy: -115.847 Base-Backbone interact. energy: -0.628 local terms energy: -126.390593 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -390.529763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.529763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.529763 (E_RNA) where: Base-Base interactions energy: -257.172 where: short stacking energy: -126.049 Base-Backbone interact. energy: -0.615 local terms energy: -132.742047 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -38.467 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -346.908954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.908954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.908954 (E_RNA) where: Base-Base interactions energy: -235.364 where: short stacking energy: -92.048 Base-Backbone interact. energy: -0.318 local terms energy: -111.226925 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -29.945 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -374.184184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.184184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.184184 (E_RNA) where: Base-Base interactions energy: -250.560 where: short stacking energy: -108.683 Base-Backbone interact. energy: -0.021 local terms energy: -123.603890 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -341.796680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.796680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.796680 (E_RNA) where: Base-Base interactions energy: -235.519 where: short stacking energy: -91.052 Base-Backbone interact. energy: -1.211 local terms energy: -105.066341 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -331.959328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.959328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.959328 (E_RNA) where: Base-Base interactions energy: -227.660 where: short stacking energy: -98.029 Base-Backbone interact. energy: -0.008 local terms energy: -104.290768 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -225.586210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.586210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.586210 (E_RNA) where: Base-Base interactions energy: -137.784 where: short stacking energy: -59.476 Base-Backbone interact. energy: -1.908 local terms energy: -85.894395 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -259.824312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.824312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.824312 (E_RNA) where: Base-Base interactions energy: -171.172 where: short stacking energy: -72.945 Base-Backbone interact. energy: -0.343 local terms energy: -88.308627 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -13.536 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: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -115.163796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.163796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.163796 (E_RNA) where: Base-Base interactions energy: -51.387 where: short stacking energy: -49.866 Base-Backbone interact. energy: 2.273 local terms energy: -66.050331 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -101.176060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.176060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.176060 (E_RNA) where: Base-Base interactions energy: -31.180 where: short stacking energy: -30.209 Base-Backbone interact. energy: 0.593 local terms energy: -70.588306 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: 0.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -392.505168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.505168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.505168 (E_RNA) where: Base-Base interactions energy: -266.642 where: short stacking energy: -117.370 Base-Backbone interact. energy: 0.601 local terms energy: -126.464117 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -386.032360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.032360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.032360 (E_RNA) where: Base-Base interactions energy: -270.679 where: short stacking energy: -115.681 Base-Backbone interact. energy: 0.643 local terms energy: -115.996673 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -323.541307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.541307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.541307 (E_RNA) where: Base-Base interactions energy: -212.724 where: short stacking energy: -72.319 Base-Backbone interact. energy: -0.154 local terms energy: -110.663788 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -19.498 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: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -361.632901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.632901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.632901 (E_RNA) where: Base-Base interactions energy: -252.363 where: short stacking energy: -113.330 Base-Backbone interact. energy: -0.015 local terms energy: -109.254925 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -333.145366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.145366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.145366 (E_RNA) where: Base-Base interactions energy: -228.186 where: short stacking energy: -101.650 Base-Backbone interact. energy: 0.550 local terms energy: -105.509268 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -317.408399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.408399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.408399 (E_RNA) where: Base-Base interactions energy: -210.512 where: short stacking energy: -89.497 Base-Backbone interact. energy: -0.061 local terms energy: -106.834860 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -28.255 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: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -228.930281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.930281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.930281 (E_RNA) where: Base-Base interactions energy: -140.477 where: short stacking energy: -62.341 Base-Backbone interact. energy: -0.511 local terms energy: -87.942971 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -14.236 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: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -261.558282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.558282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.558282 (E_RNA) where: Base-Base interactions energy: -186.050 where: short stacking energy: -74.905 Base-Backbone interact. energy: -0.290 local terms energy: -75.218187 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -12.654 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: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -118.572866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.572866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.572866 (E_RNA) where: Base-Base interactions energy: -49.635 where: short stacking energy: -47.633 Base-Backbone interact. energy: -0.256 local terms energy: -68.682018 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -111.685107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.685107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.685107 (E_RNA) where: Base-Base interactions energy: -57.588 where: short stacking energy: -28.262 Base-Backbone interact. energy: 0.187 local terms energy: -54.284108 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -386.043302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.043302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.043302 (E_RNA) where: Base-Base interactions energy: -262.722 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.006 local terms energy: -123.314674 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -386.072730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.072730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.072730 (E_RNA) where: Base-Base interactions energy: -260.355 where: short stacking energy: -113.928 Base-Backbone interact. energy: -0.268 local terms energy: -125.450073 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -38.402 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -376.255230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.255230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.255230 (E_RNA) where: Base-Base interactions energy: -255.139 where: short stacking energy: -111.142 Base-Backbone interact. energy: -0.104 local terms energy: -121.012822 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -334.284430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.284430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.284430 (E_RNA) where: Base-Base interactions energy: -226.445 where: short stacking energy: -84.569 Base-Backbone interact. energy: -0.291 local terms energy: -107.548489 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -328.833632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.833632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.833632 (E_RNA) where: Base-Base interactions energy: -212.473 where: short stacking energy: -85.526 Base-Backbone interact. energy: -0.549 local terms energy: -115.811195 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -326.357588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.357588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.357588 (E_RNA) where: Base-Base interactions energy: -221.887 where: short stacking energy: -84.961 Base-Backbone interact. energy: -0.211 local terms energy: -104.259656 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -27.512 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: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -245.838541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.838541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.838541 (E_RNA) where: Base-Base interactions energy: -156.077 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.055 local terms energy: -89.706163 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -7.137 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: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -210.047264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.047264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.047264 (E_RNA) where: Base-Base interactions energy: -126.887 where: short stacking energy: -58.454 Base-Backbone interact. energy: -0.318 local terms energy: -82.841951 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -111.004808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.004808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.004808 (E_RNA) where: Base-Base interactions energy: -52.833 where: short stacking energy: -47.702 Base-Backbone interact. energy: -0.353 local terms energy: -57.819609 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -8.595 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: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -108.232232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.232232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.232232 (E_RNA) where: Base-Base interactions energy: -36.736 where: short stacking energy: -36.064 Base-Backbone interact. energy: -0.490 local terms energy: -71.005791 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -4.821 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: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -388.476365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.476365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.476365 (E_RNA) where: Base-Base interactions energy: -258.401 where: short stacking energy: -119.223 Base-Backbone interact. energy: -0.239 local terms energy: -129.836031 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -384.898633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.898633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.898633 (E_RNA) where: Base-Base interactions energy: -258.933 where: short stacking energy: -116.567 Base-Backbone interact. energy: -0.254 local terms energy: -125.711727 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -387.028680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.028680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.028680 (E_RNA) where: Base-Base interactions energy: -263.021 where: short stacking energy: -119.899 Base-Backbone interact. energy: -0.168 local terms energy: -123.838882 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -333.869167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.869167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.869167 (E_RNA) where: Base-Base interactions energy: -228.316 where: short stacking energy: -98.788 Base-Backbone interact. energy: 3.360 local terms energy: -108.913566 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -337.369548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.369548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.369548 (E_RNA) where: Base-Base interactions energy: -238.824 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.180 local terms energy: -98.365423 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -312.255950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.255950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.255950 (E_RNA) where: Base-Base interactions energy: -218.778 where: short stacking energy: -87.187 Base-Backbone interact. energy: -0.127 local terms energy: -93.350052 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -227.454170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.454170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.454170 (E_RNA) where: Base-Base interactions energy: -141.705 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.527 local terms energy: -85.222161 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -213.340916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.340916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.340916 (E_RNA) where: Base-Base interactions energy: -136.799 where: short stacking energy: -54.113 Base-Backbone interact. energy: -0.562 local terms energy: -75.979991 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -12.294 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: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -114.374952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.374952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.374952 (E_RNA) where: Base-Base interactions energy: -40.733 where: short stacking energy: -36.871 Base-Backbone interact. energy: -0.074 local terms energy: -73.567731 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -117.906963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.906963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.906963 (E_RNA) where: Base-Base interactions energy: -43.436 where: short stacking energy: -32.918 Base-Backbone interact. energy: -0.253 local terms energy: -74.218258 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -4.354 tors. eta vs tors. theta energy: 2.764 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -388.916594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.916594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.916594 (E_RNA) where: Base-Base interactions energy: -263.628 where: short stacking energy: -122.198 Base-Backbone interact. energy: -0.885 local terms energy: -124.403692 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -386.818385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.818385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.818385 (E_RNA) where: Base-Base interactions energy: -260.453 where: short stacking energy: -117.261 Base-Backbone interact. energy: -0.199 local terms energy: -126.165882 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -370.979358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.979358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.979358 (E_RNA) where: Base-Base interactions energy: -255.505 where: short stacking energy: -120.147 Base-Backbone interact. energy: -0.463 local terms energy: -115.010660 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -31.620 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: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -330.586912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.586912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.586912 (E_RNA) where: Base-Base interactions energy: -231.964 where: short stacking energy: -85.922 Base-Backbone interact. energy: -1.029 local terms energy: -97.593168 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -318.550283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.550283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.550283 (E_RNA) where: Base-Base interactions energy: -219.422 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.274 local terms energy: -98.853969 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -305.440143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.440143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.440143 (E_RNA) where: Base-Base interactions energy: -204.142 where: short stacking energy: -76.477 Base-Backbone interact. energy: 0.072 local terms energy: -101.370691 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -242.308101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.308101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.308101 (E_RNA) where: Base-Base interactions energy: -157.682 where: short stacking energy: -66.002 Base-Backbone interact. energy: -0.383 local terms energy: -84.243150 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -220.971821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.971821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.971821 (E_RNA) where: Base-Base interactions energy: -142.151 where: short stacking energy: -57.819 Base-Backbone interact. energy: -0.472 local terms energy: -78.349576 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -107.395986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.395986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.395986 (E_RNA) where: Base-Base interactions energy: -44.292 where: short stacking energy: -38.313 Base-Backbone interact. energy: -0.164 local terms energy: -62.940409 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -12.772 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: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -108.386431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.386431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.386431 (E_RNA) where: Base-Base interactions energy: -32.927 where: short stacking energy: -32.927 Base-Backbone interact. energy: -0.250 local terms energy: -75.209503 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -392.803860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.803860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.803860 (E_RNA) where: Base-Base interactions energy: -265.071 where: short stacking energy: -120.358 Base-Backbone interact. energy: -0.651 local terms energy: -127.082067 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -37.368 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: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -390.769486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.769486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.769486 (E_RNA) where: Base-Base interactions energy: -260.482 where: short stacking energy: -118.759 Base-Backbone interact. energy: -1.068 local terms energy: -129.219220 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -379.017558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.017558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.017558 (E_RNA) where: Base-Base interactions energy: -254.440 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.279 local terms energy: -124.299203 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -332.384560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.384560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.384560 (E_RNA) where: Base-Base interactions energy: -230.419 where: short stacking energy: -94.982 Base-Backbone interact. energy: -0.076 local terms energy: -101.889310 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -341.644843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.644843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.644843 (E_RNA) where: Base-Base interactions energy: -241.544 where: short stacking energy: -98.476 Base-Backbone interact. energy: -0.407 local terms energy: -99.693253 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -317.156572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.156572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.156572 (E_RNA) where: Base-Base interactions energy: -225.514 where: short stacking energy: -94.787 Base-Backbone interact. energy: 1.001 local terms energy: -92.643145 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -274.938365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.938365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.938365 (E_RNA) where: Base-Base interactions energy: -169.667 where: short stacking energy: -89.859 Base-Backbone interact. energy: 0.045 local terms energy: -105.316462 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -22.824 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -243.668342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.668342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.668342 (E_RNA) where: Base-Base interactions energy: -164.223 where: short stacking energy: -60.274 Base-Backbone interact. energy: -1.020 local terms energy: -78.425840 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -13.019 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: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -117.669623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.669623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.669623 (E_RNA) where: Base-Base interactions energy: -42.109 where: short stacking energy: -39.425 Base-Backbone interact. energy: -0.679 local terms energy: -74.881156 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -104.247775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.247775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.247775 (E_RNA) where: Base-Base interactions energy: -24.233 where: short stacking energy: -24.233 Base-Backbone interact. energy: -0.126 local terms energy: -79.888474 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -12.237 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: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -394.234947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.234947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.234947 (E_RNA) where: Base-Base interactions energy: -266.428 where: short stacking energy: -122.640 Base-Backbone interact. energy: -0.000 local terms energy: -127.806233 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -35.207 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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -397.414603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.414603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.414603 (E_RNA) where: Base-Base interactions energy: -267.139 where: short stacking energy: -119.968 Base-Backbone interact. energy: -0.686 local terms energy: -129.589852 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -371.716209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.716209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.716209 (E_RNA) where: Base-Base interactions energy: -258.234 where: short stacking energy: -116.182 Base-Backbone interact. energy: -0.630 local terms energy: -112.852073 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -34.094 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: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -321.077606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.077606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.077606 (E_RNA) where: Base-Base interactions energy: -221.761 where: short stacking energy: -80.875 Base-Backbone interact. energy: -0.122 local terms energy: -99.194469 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -313.678974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.678974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.678974 (E_RNA) where: Base-Base interactions energy: -208.288 where: short stacking energy: -92.067 Base-Backbone interact. energy: -0.299 local terms energy: -105.091487 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -25.456 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: 204 Temperature: 1.150000 Total energy: -333.202271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.202271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.202271 (E_RNA) where: Base-Base interactions energy: -223.198 where: short stacking energy: -91.885 Base-Backbone interact. energy: -0.094 local terms energy: -109.910869 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -27.639 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: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -234.415628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.415628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.415628 (E_RNA) where: Base-Base interactions energy: -133.287 where: short stacking energy: -49.763 Base-Backbone interact. energy: -1.278 local terms energy: -99.850380 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -264.781714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.781714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.781714 (E_RNA) where: Base-Base interactions energy: -177.742 where: short stacking energy: -82.457 Base-Backbone interact. energy: 0.463 local terms energy: -87.502487 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -108.766035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.766035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.766035 (E_RNA) where: Base-Base interactions energy: -48.145 where: short stacking energy: -40.553 Base-Backbone interact. energy: -0.196 local terms energy: -60.425320 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -103.332758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.332758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.332758 (E_RNA) where: Base-Base interactions energy: -35.930 where: short stacking energy: -23.790 Base-Backbone interact. energy: -0.663 local terms energy: -66.739436 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: 1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -388.077868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.077868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.077868 (E_RNA) where: Base-Base interactions energy: -265.366 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.002 local terms energy: -122.710363 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -393.962366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.962366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.962366 (E_RNA) where: Base-Base interactions energy: -265.505 where: short stacking energy: -117.814 Base-Backbone interact. energy: -0.008 local terms energy: -128.449025 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -373.134085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.134085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.134085 (E_RNA) where: Base-Base interactions energy: -249.348 where: short stacking energy: -105.806 Base-Backbone interact. energy: -0.336 local terms energy: -123.450365 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -331.986211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.986211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.986211 (E_RNA) where: Base-Base interactions energy: -232.263 where: short stacking energy: -103.910 Base-Backbone interact. energy: -0.133 local terms energy: -99.590286 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -30.546 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: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -304.476224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.476224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.476224 (E_RNA) where: Base-Base interactions energy: -213.004 where: short stacking energy: -81.780 Base-Backbone interact. energy: -0.608 local terms energy: -90.863704 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -311.199927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.199927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.199927 (E_RNA) where: Base-Base interactions energy: -212.309 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.348 local terms energy: -98.543290 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -26.255 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: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -221.681770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.681770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.681770 (E_RNA) where: Base-Base interactions energy: -140.641 where: short stacking energy: -72.450 Base-Backbone interact. energy: 1.367 local terms energy: -82.407529 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -15.055 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: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -270.703581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.703581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.703581 (E_RNA) where: Base-Base interactions energy: -179.619 where: short stacking energy: -75.681 Base-Backbone interact. energy: -0.318 local terms energy: -90.766723 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -111.171395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.171395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.171395 (E_RNA) where: Base-Base interactions energy: -46.696 where: short stacking energy: -44.657 Base-Backbone interact. energy: -0.193 local terms energy: -64.281606 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -10.272 flat angles P-C4'-P energy: -7.218 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: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -103.254722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.254722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.254722 (E_RNA) where: Base-Base interactions energy: -34.432 where: short stacking energy: -22.114 Base-Backbone interact. energy: -0.149 local terms energy: -68.674041 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -0.404 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: 206 Temperature: 0.900000 Total energy: -385.430537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.430537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.430537 (E_RNA) where: Base-Base interactions energy: -256.297 where: short stacking energy: -107.819 Base-Backbone interact. energy: -2.229 local terms energy: -126.903682 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -39.318 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -383.707077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.707077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.707077 (E_RNA) where: Base-Base interactions energy: -266.183 where: short stacking energy: -123.804 Base-Backbone interact. energy: -0.009 local terms energy: -117.515058 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -371.398681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.398681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.398681 (E_RNA) where: Base-Base interactions energy: -257.247 where: short stacking energy: -105.629 Base-Backbone interact. energy: -0.058 local terms energy: -114.093682 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -331.070842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.070842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.070842 (E_RNA) where: Base-Base interactions energy: -228.715 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.178 local terms energy: -102.178560 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -317.216248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.216248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.216248 (E_RNA) where: Base-Base interactions energy: -212.272 where: short stacking energy: -92.696 Base-Backbone interact. energy: -0.158 local terms energy: -104.786509 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -24.383 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: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -320.725196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.725196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.725196 (E_RNA) where: Base-Base interactions energy: -218.402 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.330 local terms energy: -101.992791 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -22.919 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -253.276371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.276371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.276371 (E_RNA) where: Base-Base interactions energy: -163.104 where: short stacking energy: -66.420 Base-Backbone interact. energy: -2.296 local terms energy: -87.876321 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -224.039591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.039591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.039591 (E_RNA) where: Base-Base interactions energy: -123.639 where: short stacking energy: -60.635 Base-Backbone interact. energy: -0.357 local terms energy: -100.043577 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -112.564330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.564330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.564330 (E_RNA) where: Base-Base interactions energy: -39.405 where: short stacking energy: -23.822 Base-Backbone interact. energy: -1.398 local terms energy: -71.761226 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: 2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -108.332892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.332892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.332892 (E_RNA) where: Base-Base interactions energy: -48.460 where: short stacking energy: -44.943 Base-Backbone interact. energy: -0.249 local terms energy: -59.624275 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -385.494698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.494698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.494698 (E_RNA) where: Base-Base interactions energy: -252.833 where: short stacking energy: -110.989 Base-Backbone interact. energy: -0.583 local terms energy: -132.079389 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -382.358052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.358052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.358052 (E_RNA) where: Base-Base interactions energy: -257.682 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.644 local terms energy: -124.031773 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -377.852453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.852453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.852453 (E_RNA) where: Base-Base interactions energy: -256.356 where: short stacking energy: -117.039 Base-Backbone interact. energy: -0.350 local terms energy: -121.146594 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -344.640968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.640968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.640968 (E_RNA) where: Base-Base interactions energy: -233.238 where: short stacking energy: -106.789 Base-Backbone interact. energy: -0.013 local terms energy: -111.390232 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -330.022749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.022749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.022749 (E_RNA) where: Base-Base interactions energy: -236.420 where: short stacking energy: -84.948 Base-Backbone interact. energy: -1.181 local terms energy: -92.421444 where: bonds (distance) C4'-P energy: -9.811 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -24.410 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: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -306.075415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.075415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.075415 (E_RNA) where: Base-Base interactions energy: -207.487 where: short stacking energy: -75.735 Base-Backbone interact. energy: -0.070 local terms energy: -98.518185 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -238.522337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.522337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.522337 (E_RNA) where: Base-Base interactions energy: -150.343 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.804 local terms energy: -87.375178 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -10.006 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -16.288 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -209.195604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.195604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.195604 (E_RNA) where: Base-Base interactions energy: -129.023 where: short stacking energy: -57.919 Base-Backbone interact. energy: -0.008 local terms energy: -80.164877 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -13.827 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: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -126.226803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.226803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.226803 (E_RNA) where: Base-Base interactions energy: -50.499 where: short stacking energy: -36.751 Base-Backbone interact. energy: -0.578 local terms energy: -75.150201 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -115.096460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.096460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.096460 (E_RNA) where: Base-Base interactions energy: -45.001 where: short stacking energy: -39.364 Base-Backbone interact. energy: -0.148 local terms energy: -69.947820 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -13.439 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: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -393.242704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.242704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.242704 (E_RNA) where: Base-Base interactions energy: -262.856 where: short stacking energy: -117.361 Base-Backbone interact. energy: -1.447 local terms energy: -128.939530 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -381.124337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.124337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.124337 (E_RNA) where: Base-Base interactions energy: -252.803 where: short stacking energy: -109.877 Base-Backbone interact. energy: -1.867 local terms energy: -126.454807 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -375.733885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.733885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.733885 (E_RNA) where: Base-Base interactions energy: -256.683 where: short stacking energy: -107.042 Base-Backbone interact. energy: -1.362 local terms energy: -117.689404 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -345.001164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.001164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.001164 (E_RNA) where: Base-Base interactions energy: -231.972 where: short stacking energy: -97.867 Base-Backbone interact. energy: -0.245 local terms energy: -112.784002 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -28.604 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: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -325.927417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.927417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.927417 (E_RNA) where: Base-Base interactions energy: -220.531 where: short stacking energy: -89.780 Base-Backbone interact. energy: -0.232 local terms energy: -105.163870 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -23.341 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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -319.472638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.472638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.472638 (E_RNA) where: Base-Base interactions energy: -220.875 where: short stacking energy: -87.146 Base-Backbone interact. energy: 0.043 local terms energy: -98.641272 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -191.260094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.260094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.260094 (E_RNA) where: Base-Base interactions energy: -107.986 where: short stacking energy: -62.568 Base-Backbone interact. energy: -0.513 local terms energy: -82.761221 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -234.757294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.757294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.757294 (E_RNA) where: Base-Base interactions energy: -156.976 where: short stacking energy: -67.502 Base-Backbone interact. energy: -0.741 local terms energy: -77.040456 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -106.028760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.028760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.028760 (E_RNA) where: Base-Base interactions energy: -35.798 where: short stacking energy: -27.061 Base-Backbone interact. energy: 0.273 local terms energy: -70.503993 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: 2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -116.938436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.938436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.938436 (E_RNA) where: Base-Base interactions energy: -56.196 where: short stacking energy: -44.460 Base-Backbone interact. energy: -1.237 local terms energy: -59.505652 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: 3.559 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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -402.898738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.898738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.898738 (E_RNA) where: Base-Base interactions energy: -273.529 where: short stacking energy: -124.345 Base-Backbone interact. energy: -0.163 local terms energy: -129.206334 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -39.406 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -397.862347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.862347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.862347 (E_RNA) where: Base-Base interactions energy: -278.429 where: short stacking energy: -122.683 Base-Backbone interact. energy: -0.074 local terms energy: -119.358739 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -32.262 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: 209 Temperature: 1.000000 Total energy: -381.662415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.662415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.662415 (E_RNA) where: Base-Base interactions energy: -258.769 where: short stacking energy: -119.375 Base-Backbone interact. energy: 0.386 local terms energy: -123.279182 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -36.691 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -333.771438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.771438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.771438 (E_RNA) where: Base-Base interactions energy: -232.306 where: short stacking energy: -91.340 Base-Backbone interact. energy: 0.021 local terms energy: -101.485843 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -344.393852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.393852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.393852 (E_RNA) where: Base-Base interactions energy: -236.831 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.140 local terms energy: -107.422278 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -302.258829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.258829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.258829 (E_RNA) where: Base-Base interactions energy: -209.110 where: short stacking energy: -88.691 Base-Backbone interact. energy: -0.167 local terms energy: -92.981579 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -194.854067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.854067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.854067 (E_RNA) where: Base-Base interactions energy: -112.566 where: short stacking energy: -56.776 Base-Backbone interact. energy: -0.634 local terms energy: -81.653787 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -14.293 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -239.576662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.576662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.576662 (E_RNA) where: Base-Base interactions energy: -149.126 where: short stacking energy: -75.222 Base-Backbone interact. energy: -0.158 local terms energy: -90.292744 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -116.869498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.869498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.869498 (E_RNA) where: Base-Base interactions energy: -33.131 where: short stacking energy: -33.349 Base-Backbone interact. energy: -0.472 local terms energy: -83.266290 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -107.971459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.971459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.971459 (E_RNA) where: Base-Base interactions energy: -37.557 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.437 local terms energy: -69.977889 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -397.853634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.853634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.853634 (E_RNA) where: Base-Base interactions energy: -269.409 where: short stacking energy: -119.986 Base-Backbone interact. energy: -0.004 local terms energy: -128.441497 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -34.970 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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -379.891820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.891820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.891820 (E_RNA) where: Base-Base interactions energy: -263.595 where: short stacking energy: -123.947 Base-Backbone interact. energy: -0.255 local terms energy: -116.041661 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -36.537 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: 210 Temperature: 1.000000 Total energy: -344.442070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.442070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.442070 (E_RNA) where: Base-Base interactions energy: -239.689 where: short stacking energy: -91.406 Base-Backbone interact. energy: 1.046 local terms energy: -105.799593 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -372.184562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.184562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.184562 (E_RNA) where: Base-Base interactions energy: -258.405 where: short stacking energy: -111.336 Base-Backbone interact. energy: -0.473 local terms energy: -113.306405 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -329.029010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.029010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.029010 (E_RNA) where: Base-Base interactions energy: -217.863 where: short stacking energy: -90.191 Base-Backbone interact. energy: -0.518 local terms energy: -110.648249 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -303.905359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.905359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.905359 (E_RNA) where: Base-Base interactions energy: -212.592 where: short stacking energy: -85.928 Base-Backbone interact. energy: -0.080 local terms energy: -91.233183 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -234.096172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.096172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.096172 (E_RNA) where: Base-Base interactions energy: -141.878 where: short stacking energy: -70.848 Base-Backbone interact. energy: 0.284 local terms energy: -92.502100 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -10.928 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: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -177.137155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.137155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.137155 (E_RNA) where: Base-Base interactions energy: -94.339 where: short stacking energy: -40.081 Base-Backbone interact. energy: -0.665 local terms energy: -82.133765 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -123.346850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.346850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.346850 (E_RNA) where: Base-Base interactions energy: -46.547 where: short stacking energy: -35.584 Base-Backbone interact. energy: -0.283 local terms energy: -76.517111 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -117.538573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.538573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.538573 (E_RNA) where: Base-Base interactions energy: -44.744 where: short stacking energy: -42.689 Base-Backbone interact. energy: -0.145 local terms energy: -72.649674 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -382.678659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.678659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.678659 (E_RNA) where: Base-Base interactions energy: -265.279 where: short stacking energy: -116.427 Base-Backbone interact. energy: 0.680 local terms energy: -118.079380 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -383.722162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.722162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.722162 (E_RNA) where: Base-Base interactions energy: -260.328 where: short stacking energy: -110.432 Base-Backbone interact. energy: -0.772 local terms energy: -122.622665 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -346.444981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.444981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.444981 (E_RNA) where: Base-Base interactions energy: -229.577 where: short stacking energy: -98.634 Base-Backbone interact. energy: -0.262 local terms energy: -116.605451 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -374.745316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.745316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.745316 (E_RNA) where: Base-Base interactions energy: -257.768 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.427 local terms energy: -116.550427 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -319.472341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.472341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.472341 (E_RNA) where: Base-Base interactions energy: -219.801 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.206 local terms energy: -99.466085 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -21.337 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -318.637360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.637360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.637360 (E_RNA) where: Base-Base interactions energy: -215.519 where: short stacking energy: -84.553 Base-Backbone interact. energy: -0.128 local terms energy: -102.990178 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -241.686038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.686038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.686038 (E_RNA) where: Base-Base interactions energy: -154.707 where: short stacking energy: -71.767 Base-Backbone interact. energy: -0.011 local terms energy: -86.968009 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -16.662 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -130.302055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.302055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.302055 (E_RNA) where: Base-Base interactions energy: -58.873 where: short stacking energy: -30.326 Base-Backbone interact. energy: -0.888 local terms energy: -70.540724 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -0.084 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: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -161.388511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.388511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.388511 (E_RNA) where: Base-Base interactions energy: -96.026 where: short stacking energy: -54.470 Base-Backbone interact. energy: 1.019 local terms energy: -66.381731 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -3.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -112.605238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.605238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.605238 (E_RNA) where: Base-Base interactions energy: -37.073 where: short stacking energy: -36.389 Base-Backbone interact. energy: -0.443 local terms energy: -75.088480 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: 0.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -391.986048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.986048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.986048 (E_RNA) where: Base-Base interactions energy: -260.564 where: short stacking energy: -115.554 Base-Backbone interact. energy: -0.104 local terms energy: -131.317397 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -382.957045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.957045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.957045 (E_RNA) where: Base-Base interactions energy: -260.175 where: short stacking energy: -116.749 Base-Backbone interact. energy: -0.000 local terms energy: -122.781342 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -35.639 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -382.494125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.494125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.494125 (E_RNA) where: Base-Base interactions energy: -264.815 where: short stacking energy: -109.837 Base-Backbone interact. energy: 1.539 local terms energy: -119.217714 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -37.800 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: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -323.465904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.465904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.465904 (E_RNA) where: Base-Base interactions energy: -220.648 where: short stacking energy: -91.123 Base-Backbone interact. energy: -0.783 local terms energy: -102.034362 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -331.233099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.233099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.233099 (E_RNA) where: Base-Base interactions energy: -220.557 where: short stacking energy: -85.456 Base-Backbone interact. energy: -0.041 local terms energy: -110.635060 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -325.891429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.891429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.891429 (E_RNA) where: Base-Base interactions energy: -219.937 where: short stacking energy: -89.403 Base-Backbone interact. energy: -1.163 local terms energy: -104.791727 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -25.267 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: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -224.367682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.367682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.367682 (E_RNA) where: Base-Base interactions energy: -132.757 where: short stacking energy: -60.484 Base-Backbone interact. energy: -0.527 local terms energy: -91.084172 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -114.137123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.137123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.137123 (E_RNA) where: Base-Base interactions energy: -37.200 where: short stacking energy: -37.700 Base-Backbone interact. energy: -0.330 local terms energy: -76.606618 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: 0.118 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: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -158.956161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.956161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.956161 (E_RNA) where: Base-Base interactions energy: -81.358 where: short stacking energy: -38.576 Base-Backbone interact. energy: -1.336 local terms energy: -76.262295 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -101.771137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.771137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.771137 (E_RNA) where: Base-Base interactions energy: -31.762 where: short stacking energy: -28.115 Base-Backbone interact. energy: -0.610 local terms energy: -69.399469 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -2.245 tors. eta vs tors. theta energy: -1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -384.756818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.756818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.756818 (E_RNA) where: Base-Base interactions energy: -253.043 where: short stacking energy: -112.525 Base-Backbone interact. energy: -1.148 local terms energy: -130.565513 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -389.532239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.532239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.532239 (E_RNA) where: Base-Base interactions energy: -269.095 where: short stacking energy: -120.251 Base-Backbone interact. energy: 0.623 local terms energy: -121.060291 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -376.912111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.912111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.912111 (E_RNA) where: Base-Base interactions energy: -264.319 where: short stacking energy: -111.286 Base-Backbone interact. energy: 0.459 local terms energy: -113.052426 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -352.631179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.631179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.631179 (E_RNA) where: Base-Base interactions energy: -240.613 where: short stacking energy: -95.768 Base-Backbone interact. energy: -0.206 local terms energy: -111.812077 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -319.553502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.553502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.553502 (E_RNA) where: Base-Base interactions energy: -211.738 where: short stacking energy: -90.112 Base-Backbone interact. energy: -0.024 local terms energy: -107.791260 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -315.562666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.562666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.562666 (E_RNA) where: Base-Base interactions energy: -205.717 where: short stacking energy: -87.796 Base-Backbone interact. energy: -0.260 local terms energy: -109.585283 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -24.049 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: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -222.370181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.370181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.370181 (E_RNA) where: Base-Base interactions energy: -128.230 where: short stacking energy: -64.265 Base-Backbone interact. energy: -0.802 local terms energy: -93.338015 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -12.400 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: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -115.581448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.581448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.581448 (E_RNA) where: Base-Base interactions energy: -52.850 where: short stacking energy: -36.895 Base-Backbone interact. energy: 0.096 local terms energy: -62.827489 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -0.219 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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -119.948044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.948044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.948044 (E_RNA) where: Base-Base interactions energy: -58.234 where: short stacking energy: -32.167 Base-Backbone interact. energy: -0.266 local terms energy: -61.447734 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -121.493910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.493910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.493910 (E_RNA) where: Base-Base interactions energy: -40.844 where: short stacking energy: -35.611 Base-Backbone interact. energy: -0.191 local terms energy: -80.459006 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -386.476621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.476621 (E_RNA) where: Base-Base interactions energy: -257.789 where: short stacking energy: -122.251 Base-Backbone interact. energy: -0.001 local terms energy: -128.686978 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -34.246 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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -392.828224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.828224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.828224 (E_RNA) where: Base-Base interactions energy: -264.030 where: short stacking energy: -122.068 Base-Backbone interact. energy: -0.048 local terms energy: -128.750602 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -368.244840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.244840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.244840 (E_RNA) where: Base-Base interactions energy: -250.312 where: short stacking energy: -118.289 Base-Backbone interact. energy: 1.220 local terms energy: -119.152345 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -350.114695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.114695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.114695 (E_RNA) where: Base-Base interactions energy: -240.139 where: short stacking energy: -96.383 Base-Backbone interact. energy: 0.400 local terms energy: -110.375698 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -26.489 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: 214 Temperature: 1.100000 Total energy: -337.733524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.733524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.733524 (E_RNA) where: Base-Base interactions energy: -215.864 where: short stacking energy: -100.190 Base-Backbone interact. energy: -0.323 local terms energy: -121.546823 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -303.573149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.573149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.573149 (E_RNA) where: Base-Base interactions energy: -203.163 where: short stacking energy: -81.329 Base-Backbone interact. energy: -0.657 local terms energy: -99.753043 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -26.720 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: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -220.563023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.563023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.563023 (E_RNA) where: Base-Base interactions energy: -131.766 where: short stacking energy: -62.975 Base-Backbone interact. energy: -0.276 local terms energy: -88.520474 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -16.585 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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -131.074840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.074840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.074840 (E_RNA) where: Base-Base interactions energy: -59.973 where: short stacking energy: -50.023 Base-Backbone interact. energy: -1.294 local terms energy: -69.807923 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -136.733563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.733563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.733563 (E_RNA) where: Base-Base interactions energy: -73.805 where: short stacking energy: -45.896 Base-Backbone interact. energy: -0.476 local terms energy: -62.451899 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -3.883 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: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -101.361846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.361846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.361846 (E_RNA) where: Base-Base interactions energy: -29.972 where: short stacking energy: -29.857 Base-Backbone interact. energy: -0.242 local terms energy: -71.147936 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -389.400204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.400204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.400204 (E_RNA) where: Base-Base interactions energy: -258.385 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.736 local terms energy: -130.278681 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -36.871 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: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -381.898041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.898041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.898041 (E_RNA) where: Base-Base interactions energy: -267.195 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.153 local terms energy: -114.549875 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -35.266 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: 215 Temperature: 1.000000 Total energy: -361.375617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.375617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.375617 (E_RNA) where: Base-Base interactions energy: -250.279 where: short stacking energy: -106.939 Base-Backbone interact. energy: -0.006 local terms energy: -111.090662 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -33.148 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -345.279668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.279668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.279668 (E_RNA) where: Base-Base interactions energy: -239.336 where: short stacking energy: -98.750 Base-Backbone interact. energy: -0.732 local terms energy: -105.211512 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -330.123098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.123098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.123098 (E_RNA) where: Base-Base interactions energy: -217.472 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.156 local terms energy: -112.495731 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -317.542009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.542009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.542009 (E_RNA) where: Base-Base interactions energy: -207.234 where: short stacking energy: -83.718 Base-Backbone interact. energy: -0.068 local terms energy: -110.240147 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -228.969875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.969875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.969875 (E_RNA) where: Base-Base interactions energy: -138.675 where: short stacking energy: -81.115 Base-Backbone interact. energy: -0.142 local terms energy: -90.153329 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -10.935 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: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -135.709495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.709495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.709495 (E_RNA) where: Base-Base interactions energy: -55.499 where: short stacking energy: -45.316 Base-Backbone interact. energy: -0.179 local terms energy: -80.031949 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -11.136 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: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -116.345048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.345048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.345048 (E_RNA) where: Base-Base interactions energy: -46.818 where: short stacking energy: -40.093 Base-Backbone interact. energy: -0.605 local terms energy: -68.921713 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -120.376742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.376742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.376742 (E_RNA) where: Base-Base interactions energy: -57.222 where: short stacking energy: -36.670 Base-Backbone interact. energy: -0.275 local terms energy: -62.878883 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: 1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -387.569602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.569602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.569602 (E_RNA) where: Base-Base interactions energy: -264.212 where: short stacking energy: -120.601 Base-Backbone interact. energy: -0.712 local terms energy: -122.645347 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -392.793708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.793708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.793708 (E_RNA) where: Base-Base interactions energy: -263.025 where: short stacking energy: -117.812 Base-Backbone interact. energy: -0.580 local terms energy: -129.189409 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -32.857 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -355.540681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.540681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.540681 (E_RNA) where: Base-Base interactions energy: -239.084 where: short stacking energy: -102.232 Base-Backbone interact. energy: -0.276 local terms energy: -116.180571 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -28.859 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: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -370.889091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.889091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.889091 (E_RNA) where: Base-Base interactions energy: -250.726 where: short stacking energy: -103.946 Base-Backbone interact. energy: -0.676 local terms energy: -119.486828 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -334.311935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.311935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.311935 (E_RNA) where: Base-Base interactions energy: -218.067 where: short stacking energy: -88.914 Base-Backbone interact. energy: 1.301 local terms energy: -117.545375 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -316.656597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.656597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.656597 (E_RNA) where: Base-Base interactions energy: -212.127 where: short stacking energy: -87.194 Base-Backbone interact. energy: -0.101 local terms energy: -104.428601 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -238.989975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.989975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.989975 (E_RNA) where: Base-Base interactions energy: -151.104 where: short stacking energy: -59.800 Base-Backbone interact. energy: -0.225 local terms energy: -87.660985 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -17.451 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: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -115.931162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.931162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.931162 (E_RNA) where: Base-Base interactions energy: -44.332 where: short stacking energy: -38.826 Base-Backbone interact. energy: -1.280 local terms energy: -70.318580 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -2.305 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: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -116.998146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.998146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.998146 (E_RNA) where: Base-Base interactions energy: -52.853 where: short stacking energy: -31.869 Base-Backbone interact. energy: 0.071 local terms energy: -64.216341 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -125.885134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.885134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.885134 (E_RNA) where: Base-Base interactions energy: -54.051 where: short stacking energy: -37.534 Base-Backbone interact. energy: -0.328 local terms energy: -71.505628 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -384.974734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.974734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.974734 (E_RNA) where: Base-Base interactions energy: -264.432 where: short stacking energy: -116.680 Base-Backbone interact. energy: -0.432 local terms energy: -120.110217 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -388.832775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.832775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.832775 (E_RNA) where: Base-Base interactions energy: -261.284 where: short stacking energy: -118.709 Base-Backbone interact. energy: -0.487 local terms energy: -127.062000 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -362.367928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.367928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.367928 (E_RNA) where: Base-Base interactions energy: -248.232 where: short stacking energy: -104.344 Base-Backbone interact. energy: -0.107 local terms energy: -114.028593 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -369.529442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.529442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.529442 (E_RNA) where: Base-Base interactions energy: -250.076 where: short stacking energy: -106.209 Base-Backbone interact. energy: -0.009 local terms energy: -119.444519 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -35.343 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: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -349.412926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.412926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.412926 (E_RNA) where: Base-Base interactions energy: -235.437 where: short stacking energy: -95.713 Base-Backbone interact. energy: -0.670 local terms energy: -113.306520 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -328.663776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.663776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.663776 (E_RNA) where: Base-Base interactions energy: -225.588 where: short stacking energy: -87.987 Base-Backbone interact. energy: 0.970 local terms energy: -104.045694 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -223.283585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.283585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.283585 (E_RNA) where: Base-Base interactions energy: -133.106 where: short stacking energy: -60.529 Base-Backbone interact. energy: -0.132 local terms energy: -90.044868 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -15.255 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: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -121.913032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.913032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.913032 (E_RNA) where: Base-Base interactions energy: -50.969 where: short stacking energy: -47.851 Base-Backbone interact. energy: -0.401 local terms energy: -70.543021 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -116.336331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.336331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.336331 (E_RNA) where: Base-Base interactions energy: -46.265 where: short stacking energy: -44.754 Base-Backbone interact. energy: 0.134 local terms energy: -70.205078 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -118.754139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.754139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.754139 (E_RNA) where: Base-Base interactions energy: -57.367 where: short stacking energy: -30.721 Base-Backbone interact. energy: -0.164 local terms energy: -61.223182 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -386.911920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.911920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.911920 (E_RNA) where: Base-Base interactions energy: -261.086 where: short stacking energy: -112.531 Base-Backbone interact. energy: -0.171 local terms energy: -125.655408 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -389.921825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.921825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.921825 (E_RNA) where: Base-Base interactions energy: -264.383 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.314 local terms energy: -125.224393 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -376.680845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.680845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.680845 (E_RNA) where: Base-Base interactions energy: -257.162 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.786 local terms energy: -118.732649 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -348.918223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.918223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.918223 (E_RNA) where: Base-Base interactions energy: -239.433 where: short stacking energy: -103.875 Base-Backbone interact. energy: 4.933 local terms energy: -114.417708 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -319.976095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.976095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.976095 (E_RNA) where: Base-Base interactions energy: -221.533 where: short stacking energy: -88.403 Base-Backbone interact. energy: -0.335 local terms energy: -98.108003 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -323.062017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.062017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.062017 (E_RNA) where: Base-Base interactions energy: -218.701 where: short stacking energy: -86.345 Base-Backbone interact. energy: -0.365 local terms energy: -103.995550 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -26.978 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -242.185455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.185455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.185455 (E_RNA) where: Base-Base interactions energy: -155.592 where: short stacking energy: -74.174 Base-Backbone interact. energy: -0.207 local terms energy: -86.386338 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -17.428 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: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -133.190376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.190376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.190376 (E_RNA) where: Base-Base interactions energy: -74.959 where: short stacking energy: -38.611 Base-Backbone interact. energy: -0.102 local terms energy: -58.129047 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -117.202871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.202871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.202871 (E_RNA) where: Base-Base interactions energy: -50.657 where: short stacking energy: -41.922 Base-Backbone interact. energy: -0.207 local terms energy: -66.339158 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -109.331745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.331745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.331745 (E_RNA) where: Base-Base interactions energy: -39.047 where: short stacking energy: -39.047 Base-Backbone interact. energy: -0.099 local terms energy: -70.186308 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -11.354 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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -391.628278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.628278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.628278 (E_RNA) where: Base-Base interactions energy: -258.692 where: short stacking energy: -121.317 Base-Backbone interact. energy: -0.029 local terms energy: -132.907447 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -384.763691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.763691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.763691 (E_RNA) where: Base-Base interactions energy: -263.203 where: short stacking energy: -116.728 Base-Backbone interact. energy: -0.504 local terms energy: -121.055988 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -34.568 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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -379.391482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.391482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.391482 (E_RNA) where: Base-Base interactions energy: -258.882 where: short stacking energy: -112.297 Base-Backbone interact. energy: -0.647 local terms energy: -119.862471 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -313.546371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.546371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.546371 (E_RNA) where: Base-Base interactions energy: -210.703 where: short stacking energy: -95.614 Base-Backbone interact. energy: -0.482 local terms energy: -102.362116 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -330.660301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.660301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.660301 (E_RNA) where: Base-Base interactions energy: -227.593 where: short stacking energy: -86.334 Base-Backbone interact. energy: -0.354 local terms energy: -102.714085 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -310.928621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.928621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.928621 (E_RNA) where: Base-Base interactions energy: -211.743 where: short stacking energy: -94.542 Base-Backbone interact. energy: 1.508 local terms energy: -100.693295 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -240.902191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.902191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.902191 (E_RNA) where: Base-Base interactions energy: -149.258 where: short stacking energy: -70.521 Base-Backbone interact. energy: -1.010 local terms energy: -90.634811 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -108.668420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.668420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.668420 (E_RNA) where: Base-Base interactions energy: -34.506 where: short stacking energy: -23.386 Base-Backbone interact. energy: -0.432 local terms energy: -73.730129 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: 1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -115.895154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.895154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.895154 (E_RNA) where: Base-Base interactions energy: -62.145 where: short stacking energy: -39.281 Base-Backbone interact. energy: -1.049 local terms energy: -52.700991 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: 6.175 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -108.577002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.577002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.577002 (E_RNA) where: Base-Base interactions energy: -44.483 where: short stacking energy: -21.987 Base-Backbone interact. energy: -0.223 local terms energy: -63.871010 where: bonds (distance) C4'-P energy: -7.855 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -379.108992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.108992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.108992 (E_RNA) where: Base-Base interactions energy: -263.573 where: short stacking energy: -113.519 Base-Backbone interact. energy: -0.804 local terms energy: -114.731581 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -396.248856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.248856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.248856 (E_RNA) where: Base-Base interactions energy: -263.901 where: short stacking energy: -124.191 Base-Backbone interact. energy: -0.014 local terms energy: -132.333757 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -37.749 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -384.213435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.213435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.213435 (E_RNA) where: Base-Base interactions energy: -265.765 where: short stacking energy: -117.460 Base-Backbone interact. energy: -0.157 local terms energy: -118.291101 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -317.723902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.723902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.723902 (E_RNA) where: Base-Base interactions energy: -213.522 where: short stacking energy: -92.740 Base-Backbone interact. energy: -0.069 local terms energy: -104.132960 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -337.671365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.671365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.671365 (E_RNA) where: Base-Base interactions energy: -232.781 where: short stacking energy: -85.501 Base-Backbone interact. energy: -0.073 local terms energy: -104.817362 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -24.980 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -322.745409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.745409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.745409 (E_RNA) where: Base-Base interactions energy: -220.416 where: short stacking energy: -96.370 Base-Backbone interact. energy: -1.165 local terms energy: -101.164331 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -254.256199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.256199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.256199 (E_RNA) where: Base-Base interactions energy: -154.245 where: short stacking energy: -73.483 Base-Backbone interact. energy: -1.662 local terms energy: -98.349202 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -142.468805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.468805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.468805 (E_RNA) where: Base-Base interactions energy: -62.007 where: short stacking energy: -51.746 Base-Backbone interact. energy: -0.168 local terms energy: -80.293058 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -10.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -102.005881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.005881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.005881 (E_RNA) where: Base-Base interactions energy: -35.240 where: short stacking energy: -34.542 Base-Backbone interact. energy: -0.243 local terms energy: -66.522931 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: 1.601 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: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -115.013247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.013247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.013247 (E_RNA) where: Base-Base interactions energy: -45.848 where: short stacking energy: -35.658 Base-Backbone interact. energy: -0.179 local terms energy: -68.985957 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -380.118933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.118933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.118933 (E_RNA) where: Base-Base interactions energy: -263.153 where: short stacking energy: -115.601 Base-Backbone interact. energy: -0.038 local terms energy: -116.927461 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -390.375636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.375636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.375636 (E_RNA) where: Base-Base interactions energy: -259.300 where: short stacking energy: -118.287 Base-Backbone interact. energy: -0.186 local terms energy: -130.889644 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -35.244 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -379.389188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.389188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.389188 (E_RNA) where: Base-Base interactions energy: -248.425 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.023 local terms energy: -130.941278 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -337.278599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.278599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.278599 (E_RNA) where: Base-Base interactions energy: -222.689 where: short stacking energy: -96.531 Base-Backbone interact. energy: -0.508 local terms energy: -114.082248 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -30.684 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: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -323.121797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.121797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.121797 (E_RNA) where: Base-Base interactions energy: -220.702 where: short stacking energy: -85.281 Base-Backbone interact. energy: -1.352 local terms energy: -101.067161 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -317.118418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.118418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.118418 (E_RNA) where: Base-Base interactions energy: -215.573 where: short stacking energy: -90.105 Base-Backbone interact. energy: -0.153 local terms energy: -101.392272 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -14.257 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -258.038963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.038963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.038963 (E_RNA) where: Base-Base interactions energy: -160.348 where: short stacking energy: -68.459 Base-Backbone interact. energy: -1.683 local terms energy: -96.008063 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -115.321895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.321895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.321895 (E_RNA) where: Base-Base interactions energy: -33.610 where: short stacking energy: -32.590 Base-Backbone interact. energy: 2.120 local terms energy: -83.831479 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -15.322 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: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -114.142604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.142604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.142604 (E_RNA) where: Base-Base interactions energy: -34.352 where: short stacking energy: -28.147 Base-Backbone interact. energy: -0.728 local terms energy: -79.062483 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -95.798394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.798394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.798394 (E_RNA) where: Base-Base interactions energy: -35.314 where: short stacking energy: -34.236 Base-Backbone interact. energy: -0.615 local terms energy: -59.869033 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: 0.862 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: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -405.066442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.066442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.066442 (E_RNA) where: Base-Base interactions energy: -270.834 where: short stacking energy: -120.232 Base-Backbone interact. energy: -0.001 local terms energy: -134.231555 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -36.725 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -386.306814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.306814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.306814 (E_RNA) where: Base-Base interactions energy: -260.848 where: short stacking energy: -121.537 Base-Backbone interact. energy: -0.293 local terms energy: -125.165424 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -338.225497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.225497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.225497 (E_RNA) where: Base-Base interactions energy: -216.197 where: short stacking energy: -102.003 Base-Backbone interact. energy: -0.049 local terms energy: -121.979243 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -33.939 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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -349.864553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.864553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.864553 (E_RNA) where: Base-Base interactions energy: -242.170 where: short stacking energy: -99.516 Base-Backbone interact. energy: -0.588 local terms energy: -107.106215 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -324.461791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.461791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.461791 (E_RNA) where: Base-Base interactions energy: -216.117 where: short stacking energy: -84.422 Base-Backbone interact. energy: -2.436 local terms energy: -105.908598 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -24.430 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -318.112248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.112248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.112248 (E_RNA) where: Base-Base interactions energy: -214.656 where: short stacking energy: -88.366 Base-Backbone interact. energy: -0.779 local terms energy: -102.677037 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -304.371957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.371957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.371957 (E_RNA) where: Base-Base interactions energy: -205.316 where: short stacking energy: -80.212 Base-Backbone interact. energy: -0.213 local terms energy: -98.842733 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -118.213447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.213447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.213447 (E_RNA) where: Base-Base interactions energy: -42.137 where: short stacking energy: -42.137 Base-Backbone interact. energy: 1.507 local terms energy: -77.582789 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -105.887819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.887819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.887819 (E_RNA) where: Base-Base interactions energy: -36.934 where: short stacking energy: -23.078 Base-Backbone interact. energy: 0.572 local terms energy: -69.526555 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -115.434886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.434886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.434886 (E_RNA) where: Base-Base interactions energy: -43.364 where: short stacking energy: -30.415 Base-Backbone interact. energy: -0.431 local terms energy: -71.640132 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: 1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -392.656422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.656422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.656422 (E_RNA) where: Base-Base interactions energy: -270.362 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.021 local terms energy: -122.273197 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -36.089 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -387.184447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.184447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.184447 (E_RNA) where: Base-Base interactions energy: -269.474 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.414 local terms energy: -117.296071 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -336.211237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.211237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.211237 (E_RNA) where: Base-Base interactions energy: -214.537 where: short stacking energy: -106.105 Base-Backbone interact. energy: -1.324 local terms energy: -120.349658 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -332.684876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.684876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.684876 (E_RNA) where: Base-Base interactions energy: -235.010 where: short stacking energy: -91.585 Base-Backbone interact. energy: -0.550 local terms energy: -97.124399 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -27.136 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -330.207562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.207562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.207562 (E_RNA) where: Base-Base interactions energy: -230.679 where: short stacking energy: -106.234 Base-Backbone interact. energy: -0.061 local terms energy: -99.467803 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -307.560612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.560612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.560612 (E_RNA) where: Base-Base interactions energy: -209.489 where: short stacking energy: -82.557 Base-Backbone interact. energy: -0.152 local terms energy: -97.920187 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -303.547719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.547719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.547719 (E_RNA) where: Base-Base interactions energy: -210.210 where: short stacking energy: -86.237 Base-Backbone interact. energy: 0.849 local terms energy: -94.186503 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -116.010350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.010350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.010350 (E_RNA) where: Base-Base interactions energy: -44.213 where: short stacking energy: -32.771 Base-Backbone interact. energy: 0.233 local terms energy: -72.029995 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: 1.067 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -120.231503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.231503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.231503 (E_RNA) where: Base-Base interactions energy: -48.622 where: short stacking energy: -36.241 Base-Backbone interact. energy: -0.192 local terms energy: -71.417750 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -16.344 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: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -99.444108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.444108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.444108 (E_RNA) where: Base-Base interactions energy: -27.074 where: short stacking energy: -26.342 Base-Backbone interact. energy: -0.106 local terms energy: -72.263481 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -17.803 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: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -394.815830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.815830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.815830 (E_RNA) where: Base-Base interactions energy: -266.534 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.358 local terms energy: -127.923999 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -383.999160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.999160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.999160 (E_RNA) where: Base-Base interactions energy: -256.761 where: short stacking energy: -116.118 Base-Backbone interact. energy: -0.290 local terms energy: -126.947648 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -344.397041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.397041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.397041 (E_RNA) where: Base-Base interactions energy: -229.543 where: short stacking energy: -98.028 Base-Backbone interact. energy: -0.387 local terms energy: -114.467100 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -320.882754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.882754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.882754 (E_RNA) where: Base-Base interactions energy: -206.467 where: short stacking energy: -95.539 Base-Backbone interact. energy: -0.573 local terms energy: -113.843280 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -331.997012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.997012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.997012 (E_RNA) where: Base-Base interactions energy: -223.052 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.369 local terms energy: -108.576116 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -315.671030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.671030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.671030 (E_RNA) where: Base-Base interactions energy: -209.772 where: short stacking energy: -81.519 Base-Backbone interact. energy: -1.026 local terms energy: -104.873663 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -22.084 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -291.475955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.475955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.475955 (E_RNA) where: Base-Base interactions energy: -191.157 where: short stacking energy: -74.767 Base-Backbone interact. energy: -0.815 local terms energy: -99.503458 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -17.170 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -118.958317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.958317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.958317 (E_RNA) where: Base-Base interactions energy: -39.604 where: short stacking energy: -36.339 Base-Backbone interact. energy: 0.336 local terms energy: -79.689971 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -15.100 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: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -113.412588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.412588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.412588 (E_RNA) where: Base-Base interactions energy: -40.529 where: short stacking energy: -32.883 Base-Backbone interact. energy: -0.196 local terms energy: -72.687507 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -126.911832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.911832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.911832 (E_RNA) where: Base-Base interactions energy: -54.821 where: short stacking energy: -47.733 Base-Backbone interact. energy: -0.303 local terms energy: -71.788342 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -10.377 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: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -396.144086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.144086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.144086 (E_RNA) where: Base-Base interactions energy: -260.185 where: short stacking energy: -121.006 Base-Backbone interact. energy: -0.062 local terms energy: -135.897570 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -368.024557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.024557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.024557 (E_RNA) where: Base-Base interactions energy: -247.143 where: short stacking energy: -108.594 Base-Backbone interact. energy: -0.416 local terms energy: -120.466393 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -33.791 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: 225 Temperature: 1.000000 Total energy: -372.192695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.192695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.192695 (E_RNA) where: Base-Base interactions energy: -256.409 where: short stacking energy: -106.264 Base-Backbone interact. energy: -0.036 local terms energy: -115.747654 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -34.110 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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -334.079611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.079611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.079611 (E_RNA) where: Base-Base interactions energy: -226.157 where: short stacking energy: -93.168 Base-Backbone interact. energy: 0.818 local terms energy: -108.739823 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -24.960 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -317.370067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.370067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.370067 (E_RNA) where: Base-Base interactions energy: -215.994 where: short stacking energy: -89.532 Base-Backbone interact. energy: -1.264 local terms energy: -100.112304 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -338.881562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.881562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.881562 (E_RNA) where: Base-Base interactions energy: -225.510 where: short stacking energy: -97.994 Base-Backbone interact. energy: -1.650 local terms energy: -111.720726 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -302.345372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.345372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.345372 (E_RNA) where: Base-Base interactions energy: -198.275 where: short stacking energy: -87.928 Base-Backbone interact. energy: -0.920 local terms energy: -103.150890 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -126.376885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.376885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.376885 (E_RNA) where: Base-Base interactions energy: -46.342 where: short stacking energy: -43.775 Base-Backbone interact. energy: -0.340 local terms energy: -79.694080 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -130.356276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.356276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.356276 (E_RNA) where: Base-Base interactions energy: -53.226 where: short stacking energy: -44.214 Base-Backbone interact. energy: -0.077 local terms energy: -77.053565 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -120.836465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.836465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.836465 (E_RNA) where: Base-Base interactions energy: -66.818 where: short stacking energy: -41.508 Base-Backbone interact. energy: 0.218 local terms energy: -54.236722 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -3.123 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -394.399386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.399386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.399386 (E_RNA) where: Base-Base interactions energy: -263.853 where: short stacking energy: -118.418 Base-Backbone interact. energy: -0.001 local terms energy: -130.545567 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -385.202565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.202565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.202565 (E_RNA) where: Base-Base interactions energy: -263.473 where: short stacking energy: -119.586 Base-Backbone interact. energy: -0.541 local terms energy: -121.188788 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -38.596 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: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -381.955054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.955054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.955054 (E_RNA) where: Base-Base interactions energy: -262.545 where: short stacking energy: -120.169 Base-Backbone interact. energy: -0.005 local terms energy: -119.404809 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -329.528016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.528016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.528016 (E_RNA) where: Base-Base interactions energy: -219.728 where: short stacking energy: -96.403 Base-Backbone interact. energy: -2.247 local terms energy: -107.553684 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -339.367335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.367335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.367335 (E_RNA) where: Base-Base interactions energy: -233.936 where: short stacking energy: -97.502 Base-Backbone interact. energy: -0.095 local terms energy: -105.337101 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -313.351121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.351121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.351121 (E_RNA) where: Base-Base interactions energy: -203.228 where: short stacking energy: -80.665 Base-Backbone interact. energy: -0.161 local terms energy: -109.961695 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -305.755762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.755762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.755762 (E_RNA) where: Base-Base interactions energy: -207.487 where: short stacking energy: -87.181 Base-Backbone interact. energy: 1.268 local terms energy: -99.536988 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -23.210 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -126.877185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.877185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.877185 (E_RNA) where: Base-Base interactions energy: -54.456 where: short stacking energy: -37.300 Base-Backbone interact. energy: -0.515 local terms energy: -71.906409 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: 4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -112.773690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.773690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.773690 (E_RNA) where: Base-Base interactions energy: -47.184 where: short stacking energy: -44.405 Base-Backbone interact. energy: -0.612 local terms energy: -64.978100 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -103.429623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.429623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.429623 (E_RNA) where: Base-Base interactions energy: -41.504 where: short stacking energy: -37.184 Base-Backbone interact. energy: -0.456 local terms energy: -61.469575 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -393.095195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.095195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.095195 (E_RNA) where: Base-Base interactions energy: -261.296 where: short stacking energy: -118.714 Base-Backbone interact. energy: -1.415 local terms energy: -130.384884 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -385.788990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.788990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.788990 (E_RNA) where: Base-Base interactions energy: -260.409 where: short stacking energy: -121.412 Base-Backbone interact. energy: -0.344 local terms energy: -125.035133 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -382.515453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.515453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.515453 (E_RNA) where: Base-Base interactions energy: -255.564 where: short stacking energy: -109.121 Base-Backbone interact. energy: -0.707 local terms energy: -126.244524 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -344.115194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.115194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.115194 (E_RNA) where: Base-Base interactions energy: -238.794 where: short stacking energy: -93.917 Base-Backbone interact. energy: -0.891 local terms energy: -104.430471 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -326.243762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.243762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.243762 (E_RNA) where: Base-Base interactions energy: -225.528 where: short stacking energy: -87.193 Base-Backbone interact. energy: -0.154 local terms energy: -100.561189 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -29.442 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -328.356872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.356872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.356872 (E_RNA) where: Base-Base interactions energy: -219.172 where: short stacking energy: -95.770 Base-Backbone interact. energy: 1.013 local terms energy: -110.198070 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -291.190443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.190443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.190443 (E_RNA) where: Base-Base interactions energy: -186.820 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.142 local terms energy: -104.228457 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -115.050264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.050264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.050264 (E_RNA) where: Base-Base interactions energy: -43.276 where: short stacking energy: -41.376 Base-Backbone interact. energy: 1.716 local terms energy: -73.490695 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -13.668 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -108.689300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.689300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.689300 (E_RNA) where: Base-Base interactions energy: -44.878 where: short stacking energy: -44.978 Base-Backbone interact. energy: -1.600 local terms energy: -62.211332 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -9.861 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -131.007627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.007627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.007627 (E_RNA) where: Base-Base interactions energy: -68.427 where: short stacking energy: -43.359 Base-Backbone interact. energy: -0.397 local terms energy: -62.183046 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -11.738 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -391.102327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.102327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.102327 (E_RNA) where: Base-Base interactions energy: -264.273 where: short stacking energy: -116.759 Base-Backbone interact. energy: -0.773 local terms energy: -126.055691 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -385.688056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.688056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.688056 (E_RNA) where: Base-Base interactions energy: -263.261 where: short stacking energy: -122.348 Base-Backbone interact. energy: -0.360 local terms energy: -122.067349 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -382.832481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.832481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.832481 (E_RNA) where: Base-Base interactions energy: -259.846 where: short stacking energy: -119.054 Base-Backbone interact. energy: 0.423 local terms energy: -123.409355 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -327.593355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.593355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.593355 (E_RNA) where: Base-Base interactions energy: -214.269 where: short stacking energy: -87.953 Base-Backbone interact. energy: -0.612 local terms energy: -112.712399 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -333.187400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.187400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.187400 (E_RNA) where: Base-Base interactions energy: -224.622 where: short stacking energy: -91.028 Base-Backbone interact. energy: -0.030 local terms energy: -108.536116 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -28.648 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -318.162218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.162218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.162218 (E_RNA) where: Base-Base interactions energy: -210.821 where: short stacking energy: -94.293 Base-Backbone interact. energy: -0.016 local terms energy: -107.325130 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -294.147301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.147301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.147301 (E_RNA) where: Base-Base interactions energy: -190.682 where: short stacking energy: -73.452 Base-Backbone interact. energy: -0.063 local terms energy: -103.402294 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -21.335 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -110.749175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.749175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.749175 (E_RNA) where: Base-Base interactions energy: -30.239 where: short stacking energy: -28.584 Base-Backbone interact. energy: -0.628 local terms energy: -79.883050 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -12.117 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: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -141.074212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.074212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.074212 (E_RNA) where: Base-Base interactions energy: -74.271 where: short stacking energy: -39.815 Base-Backbone interact. energy: -0.476 local terms energy: -66.327050 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: 3.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -106.409103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.409103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.409103 (E_RNA) where: Base-Base interactions energy: -39.291 where: short stacking energy: -26.682 Base-Backbone interact. energy: -0.034 local terms energy: -67.084329 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -12.137 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -387.781283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.781283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.781283 (E_RNA) where: Base-Base interactions energy: -267.946 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.154 local terms energy: -119.681675 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -389.215925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.215925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.215925 (E_RNA) where: Base-Base interactions energy: -264.415 where: short stacking energy: -113.361 Base-Backbone interact. energy: -0.002 local terms energy: -124.798857 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -385.933462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.933462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.933462 (E_RNA) where: Base-Base interactions energy: -264.836 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.016 local terms energy: -121.081976 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -329.225361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.225361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.225361 (E_RNA) where: Base-Base interactions energy: -223.961 where: short stacking energy: -90.531 Base-Backbone interact. energy: -0.435 local terms energy: -104.829109 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -29.571 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -323.588451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.588451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.588451 (E_RNA) where: Base-Base interactions energy: -223.593 where: short stacking energy: -102.443 Base-Backbone interact. energy: -0.692 local terms energy: -99.303700 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -319.864446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.864446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.864446 (E_RNA) where: Base-Base interactions energy: -217.507 where: short stacking energy: -95.122 Base-Backbone interact. energy: -0.266 local terms energy: -102.091964 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -26.900 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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -302.321253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.321253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.321253 (E_RNA) where: Base-Base interactions energy: -197.643 where: short stacking energy: -87.372 Base-Backbone interact. energy: -1.223 local terms energy: -103.455656 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -137.788161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.788161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.788161 (E_RNA) where: Base-Base interactions energy: -65.910 where: short stacking energy: -50.399 Base-Backbone interact. energy: -0.017 local terms energy: -71.860927 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -7.657 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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -112.829259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.829259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.829259 (E_RNA) where: Base-Base interactions energy: -44.794 where: short stacking energy: -38.341 Base-Backbone interact. energy: -0.220 local terms energy: -67.815801 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: 1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -112.153467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.153467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.153467 (E_RNA) where: Base-Base interactions energy: -47.060 where: short stacking energy: -43.477 Base-Backbone interact. energy: -0.062 local terms energy: -65.031080 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -5.028 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: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -399.745249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.745249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.745249 (E_RNA) where: Base-Base interactions energy: -261.479 where: short stacking energy: -124.296 Base-Backbone interact. energy: -1.350 local terms energy: -136.915834 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -381.905405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.905405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.905405 (E_RNA) where: Base-Base interactions energy: -249.131 where: short stacking energy: -114.032 Base-Backbone interact. energy: -0.014 local terms energy: -132.760111 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -379.264157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.264157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.264157 (E_RNA) where: Base-Base interactions energy: -258.324 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.062 local terms energy: -120.878254 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -37.009 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: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -341.448711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.448711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.448711 (E_RNA) where: Base-Base interactions energy: -228.187 where: short stacking energy: -91.974 Base-Backbone interact. energy: -0.437 local terms energy: -112.824301 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -357.667659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.667659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.667659 (E_RNA) where: Base-Base interactions energy: -247.754 where: short stacking energy: -102.138 Base-Backbone interact. energy: -0.020 local terms energy: -109.893800 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -33.658 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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -304.805668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.805668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.805668 (E_RNA) where: Base-Base interactions energy: -205.890 where: short stacking energy: -73.705 Base-Backbone interact. energy: -0.919 local terms energy: -97.997224 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -317.949251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.949251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.949251 (E_RNA) where: Base-Base interactions energy: -213.935 where: short stacking energy: -90.978 Base-Backbone interact. energy: -0.701 local terms energy: -103.313077 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -22.811 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: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -125.467315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.467315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.467315 (E_RNA) where: Base-Base interactions energy: -49.239 where: short stacking energy: -46.084 Base-Backbone interact. energy: -0.468 local terms energy: -75.760321 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -126.361424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.361424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.361424 (E_RNA) where: Base-Base interactions energy: -64.950 where: short stacking energy: -46.900 Base-Backbone interact. energy: -0.087 local terms energy: -61.323967 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -115.789332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.789332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.789332 (E_RNA) where: Base-Base interactions energy: -53.609 where: short stacking energy: -48.370 Base-Backbone interact. energy: -0.088 local terms energy: -62.091849 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -10.438 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -10.958 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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -392.495898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.495898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.495898 (E_RNA) where: Base-Base interactions energy: -270.550 where: short stacking energy: -129.652 Base-Backbone interact. energy: -0.060 local terms energy: -121.885277 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -38.166 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: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -387.624592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.624592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.624592 (E_RNA) where: Base-Base interactions energy: -255.623 where: short stacking energy: -115.160 Base-Backbone interact. energy: -0.000 local terms energy: -132.001712 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -371.543454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.543454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.543454 (E_RNA) where: Base-Base interactions energy: -249.901 where: short stacking energy: -114.583 Base-Backbone interact. energy: -0.203 local terms energy: -121.440008 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -349.892219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.892219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.892219 (E_RNA) where: Base-Base interactions energy: -247.165 where: short stacking energy: -108.830 Base-Backbone interact. energy: -0.463 local terms energy: -102.264874 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -334.381532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.381532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.381532 (E_RNA) where: Base-Base interactions energy: -226.409 where: short stacking energy: -86.659 Base-Backbone interact. energy: -1.401 local terms energy: -106.571453 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -308.424662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.424662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.424662 (E_RNA) where: Base-Base interactions energy: -212.187 where: short stacking energy: -87.664 Base-Backbone interact. energy: -0.620 local terms energy: -95.617103 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -312.870906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.870906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.870906 (E_RNA) where: Base-Base interactions energy: -210.252 where: short stacking energy: -97.815 Base-Backbone interact. energy: -0.088 local terms energy: -102.531564 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -112.133864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.133864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.133864 (E_RNA) where: Base-Base interactions energy: -44.452 where: short stacking energy: -36.478 Base-Backbone interact. energy: -0.399 local terms energy: -67.283115 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -9.433 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: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -122.891617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.891617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.891617 (E_RNA) where: Base-Base interactions energy: -46.153 where: short stacking energy: -31.811 Base-Backbone interact. energy: -0.110 local terms energy: -76.628605 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: 5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -106.466865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.466865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.466865 (E_RNA) where: Base-Base interactions energy: -41.417 where: short stacking energy: -37.597 Base-Backbone interact. energy: -0.268 local terms energy: -64.780884 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -7.231 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: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -392.447545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.447545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.447545 (E_RNA) where: Base-Base interactions energy: -262.072 where: short stacking energy: -119.938 Base-Backbone interact. energy: -0.728 local terms energy: -129.647446 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -388.934736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.934736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.934736 (E_RNA) where: Base-Base interactions energy: -267.804 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.893 local terms energy: -120.236988 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -374.096907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.096907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.096907 (E_RNA) where: Base-Base interactions energy: -249.676 where: short stacking energy: -111.919 Base-Backbone interact. energy: -0.138 local terms energy: -124.282029 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -32.677 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -344.338492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.338492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.338492 (E_RNA) where: Base-Base interactions energy: -224.561 where: short stacking energy: -93.710 Base-Backbone interact. energy: -0.141 local terms energy: -119.636567 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -318.988088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.988088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.988088 (E_RNA) where: Base-Base interactions energy: -223.546 where: short stacking energy: -91.636 Base-Backbone interact. energy: -0.174 local terms energy: -95.267723 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -22.373 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -340.675161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.675161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.675161 (E_RNA) where: Base-Base interactions energy: -239.753 where: short stacking energy: -99.525 Base-Backbone interact. energy: -0.169 local terms energy: -100.753516 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -305.150579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.150579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.150579 (E_RNA) where: Base-Base interactions energy: -204.444 where: short stacking energy: -85.947 Base-Backbone interact. energy: -0.113 local terms energy: -100.593257 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -120.690857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.690857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.690857 (E_RNA) where: Base-Base interactions energy: -52.534 where: short stacking energy: -38.675 Base-Backbone interact. energy: -0.405 local terms energy: -67.751427 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -162.793969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.793969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.793969 (E_RNA) where: Base-Base interactions energy: -90.047 where: short stacking energy: -55.438 Base-Backbone interact. energy: -0.541 local terms energy: -72.206404 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -107.458633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.458633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.458633 (E_RNA) where: Base-Base interactions energy: -45.576 where: short stacking energy: -22.853 Base-Backbone interact. energy: -1.032 local terms energy: -60.850524 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -12.930 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -399.377657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.377657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.377657 (E_RNA) where: Base-Base interactions energy: -264.270 where: short stacking energy: -122.420 Base-Backbone interact. energy: -2.618 local terms energy: -132.490568 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -372.025993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.025993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.025993 (E_RNA) where: Base-Base interactions energy: -249.643 where: short stacking energy: -114.391 Base-Backbone interact. energy: -0.072 local terms energy: -122.311194 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -32.049 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: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -390.486707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.486707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.486707 (E_RNA) where: Base-Base interactions energy: -265.894 where: short stacking energy: -119.976 Base-Backbone interact. energy: -0.005 local terms energy: -124.587747 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -351.983759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.983759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.983759 (E_RNA) where: Base-Base interactions energy: -243.296 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.330 local terms energy: -108.356845 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -27.973 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: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -317.265710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.265710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.265710 (E_RNA) where: Base-Base interactions energy: -211.131 where: short stacking energy: -86.971 Base-Backbone interact. energy: -0.447 local terms energy: -105.687077 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -313.376328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.376328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.376328 (E_RNA) where: Base-Base interactions energy: -223.405 where: short stacking energy: -93.444 Base-Backbone interact. energy: -0.083 local terms energy: -89.888748 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -325.461505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.461505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.461505 (E_RNA) where: Base-Base interactions energy: -227.303 where: short stacking energy: -90.356 Base-Backbone interact. energy: -0.180 local terms energy: -97.978115 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -196.561225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.561225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.561225 (E_RNA) where: Base-Base interactions energy: -109.693 where: short stacking energy: -61.277 Base-Backbone interact. energy: -0.840 local terms energy: -86.028037 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -119.364680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.364680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.364680 (E_RNA) where: Base-Base interactions energy: -42.734 where: short stacking energy: -37.289 Base-Backbone interact. energy: 1.090 local terms energy: -77.720843 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -9.879 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -100.966063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.966063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.966063 (E_RNA) where: Base-Base interactions energy: -39.469 where: short stacking energy: -27.212 Base-Backbone interact. energy: -0.384 local terms energy: -61.112931 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: 4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -393.186535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.186535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.186535 (E_RNA) where: Base-Base interactions energy: -262.699 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.040 local terms energy: -130.447434 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -390.901557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.901557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.901557 (E_RNA) where: Base-Base interactions energy: -265.269 where: short stacking energy: -122.063 Base-Backbone interact. energy: 0.498 local terms energy: -126.130622 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -377.065209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.065209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.065209 (E_RNA) where: Base-Base interactions energy: -256.558 where: short stacking energy: -111.159 Base-Backbone interact. energy: -0.239 local terms energy: -120.268036 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -351.474455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.474455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.474455 (E_RNA) where: Base-Base interactions energy: -234.888 where: short stacking energy: -95.149 Base-Backbone interact. energy: -0.039 local terms energy: -116.548425 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -316.245062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.245062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.245062 (E_RNA) where: Base-Base interactions energy: -213.698 where: short stacking energy: -90.239 Base-Backbone interact. energy: -0.335 local terms energy: -102.212061 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -23.456 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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -334.725382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.725382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.725382 (E_RNA) where: Base-Base interactions energy: -242.736 where: short stacking energy: -96.367 Base-Backbone interact. energy: -0.239 local terms energy: -91.750650 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -22.916 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: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -316.437674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.437674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.437674 (E_RNA) where: Base-Base interactions energy: -224.836 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.859 local terms energy: -90.743093 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -15.279 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -204.693530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.693530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.693530 (E_RNA) where: Base-Base interactions energy: -114.367 where: short stacking energy: -61.532 Base-Backbone interact. energy: -0.119 local terms energy: -90.206628 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -122.590314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.590314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.590314 (E_RNA) where: Base-Base interactions energy: -39.455 where: short stacking energy: -39.375 Base-Backbone interact. energy: 1.755 local terms energy: -84.890347 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -109.569165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.569165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.569165 (E_RNA) where: Base-Base interactions energy: -50.712 where: short stacking energy: -30.784 Base-Backbone interact. energy: -0.045 local terms energy: -58.812369 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: 4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -399.252784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.252784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.252784 (E_RNA) where: Base-Base interactions energy: -271.255 where: short stacking energy: -114.399 Base-Backbone interact. energy: -1.023 local terms energy: -126.973990 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -37.552 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: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -382.118278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.118278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.118278 (E_RNA) where: Base-Base interactions energy: -259.146 where: short stacking energy: -108.761 Base-Backbone interact. energy: 0.190 local terms energy: -123.162265 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -376.156688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.156688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.156688 (E_RNA) where: Base-Base interactions energy: -252.255 where: short stacking energy: -113.640 Base-Backbone interact. energy: -0.163 local terms energy: -123.737991 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -34.772 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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -347.460506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.460506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.460506 (E_RNA) where: Base-Base interactions energy: -243.039 where: short stacking energy: -95.831 Base-Backbone interact. energy: -1.388 local terms energy: -103.032543 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -331.294103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.294103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.294103 (E_RNA) where: Base-Base interactions energy: -225.960 where: short stacking energy: -86.578 Base-Backbone interact. energy: -0.825 local terms energy: -104.508271 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -323.758072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.758072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.758072 (E_RNA) where: Base-Base interactions energy: -223.129 where: short stacking energy: -87.999 Base-Backbone interact. energy: 2.052 local terms energy: -102.681681 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -27.084 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -299.054204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.054204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.054204 (E_RNA) where: Base-Base interactions energy: -193.471 where: short stacking energy: -87.046 Base-Backbone interact. energy: -0.031 local terms energy: -105.552932 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -25.027 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: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -189.311582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.311582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.311582 (E_RNA) where: Base-Base interactions energy: -114.568 where: short stacking energy: -64.779 Base-Backbone interact. energy: -0.141 local terms energy: -74.602695 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -11.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -111.945237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.945237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.945237 (E_RNA) where: Base-Base interactions energy: -35.956 where: short stacking energy: -22.848 Base-Backbone interact. energy: -1.159 local terms energy: -74.829977 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -110.084184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.084184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.084184 (E_RNA) where: Base-Base interactions energy: -33.264 where: short stacking energy: -25.558 Base-Backbone interact. energy: -0.301 local terms energy: -76.518721 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -388.392670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.392670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.392670 (E_RNA) where: Base-Base interactions energy: -270.429 where: short stacking energy: -115.970 Base-Backbone interact. energy: 0.122 local terms energy: -118.085548 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -384.369263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.369263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.369263 (E_RNA) where: Base-Base interactions energy: -265.119 where: short stacking energy: -122.319 Base-Backbone interact. energy: -0.001 local terms energy: -119.248900 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -373.944241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.944241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.944241 (E_RNA) where: Base-Base interactions energy: -248.874 where: short stacking energy: -109.714 Base-Backbone interact. energy: 0.257 local terms energy: -125.327524 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -343.536695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.536695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.536695 (E_RNA) where: Base-Base interactions energy: -231.634 where: short stacking energy: -101.175 Base-Backbone interact. energy: -0.527 local terms energy: -111.375172 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -334.430227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.430227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.430227 (E_RNA) where: Base-Base interactions energy: -232.027 where: short stacking energy: -95.289 Base-Backbone interact. energy: -0.162 local terms energy: -102.241280 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -23.335 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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -309.196967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.196967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.196967 (E_RNA) where: Base-Base interactions energy: -207.861 where: short stacking energy: -85.939 Base-Backbone interact. energy: -0.653 local terms energy: -100.683536 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -323.790442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.790442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.790442 (E_RNA) where: Base-Base interactions energy: -217.631 where: short stacking energy: -92.830 Base-Backbone interact. energy: -0.811 local terms energy: -105.348106 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -178.464983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.464983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.464983 (E_RNA) where: Base-Base interactions energy: -89.714 where: short stacking energy: -52.499 Base-Backbone interact. energy: -0.223 local terms energy: -88.527910 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -10.676 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -110.069857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.069857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.069857 (E_RNA) where: Base-Base interactions energy: -40.514 where: short stacking energy: -33.748 Base-Backbone interact. energy: 0.440 local terms energy: -69.996227 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -99.069398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.069398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.069398 (E_RNA) where: Base-Base interactions energy: -33.738 where: short stacking energy: -26.916 Base-Backbone interact. energy: -0.237 local terms energy: -65.093607 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: 7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -405.313751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.313751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.313751 (E_RNA) where: Base-Base interactions energy: -274.759 where: short stacking energy: -123.268 Base-Backbone interact. energy: -0.429 local terms energy: -130.126058 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -39.616 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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -378.026814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.026814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.026814 (E_RNA) where: Base-Base interactions energy: -256.280 where: short stacking energy: -113.915 Base-Backbone interact. energy: 0.097 local terms energy: -121.844339 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -380.437022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.437022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.437022 (E_RNA) where: Base-Base interactions energy: -254.370 where: short stacking energy: -114.073 Base-Backbone interact. energy: -0.108 local terms energy: -125.959530 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -322.092663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.092663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.092663 (E_RNA) where: Base-Base interactions energy: -224.240 where: short stacking energy: -93.341 Base-Backbone interact. energy: -0.015 local terms energy: -97.837033 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -338.906199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.906199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.906199 (E_RNA) where: Base-Base interactions energy: -227.840 where: short stacking energy: -103.146 Base-Backbone interact. energy: -0.007 local terms energy: -111.059384 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -317.968485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.968485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.968485 (E_RNA) where: Base-Base interactions energy: -208.515 where: short stacking energy: -85.337 Base-Backbone interact. energy: -0.097 local terms energy: -109.356499 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -28.952 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: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -307.183120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.183120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.183120 (E_RNA) where: Base-Base interactions energy: -207.548 where: short stacking energy: -86.421 Base-Backbone interact. energy: 0.317 local terms energy: -99.952672 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -184.650743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.650743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.650743 (E_RNA) where: Base-Base interactions energy: -106.308 where: short stacking energy: -58.586 Base-Backbone interact. energy: -0.190 local terms energy: -78.152904 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -12.404 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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -123.005589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.005589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.005589 (E_RNA) where: Base-Base interactions energy: -49.712 where: short stacking energy: -45.415 Base-Backbone interact. energy: 1.311 local terms energy: -74.604471 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -5.070 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: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -136.541736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.541736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.541736 (E_RNA) where: Base-Base interactions energy: -81.482 where: short stacking energy: -47.717 Base-Backbone interact. energy: -0.676 local terms energy: -54.383464 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -401.224095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.224095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.224095 (E_RNA) where: Base-Base interactions energy: -273.224 where: short stacking energy: -123.141 Base-Backbone interact. energy: -2.973 local terms energy: -125.026397 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -387.569023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.569023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.569023 (E_RNA) where: Base-Base interactions energy: -262.318 where: short stacking energy: -125.058 Base-Backbone interact. energy: 1.575 local terms energy: -126.825914 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -377.026433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.026433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.026433 (E_RNA) where: Base-Base interactions energy: -256.583 where: short stacking energy: -110.659 Base-Backbone interact. energy: -0.445 local terms energy: -119.998346 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.819 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: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -329.818808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.818808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.818808 (E_RNA) where: Base-Base interactions energy: -219.940 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.413 local terms energy: -109.465669 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -30.960 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: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -330.560945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.560945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.560945 (E_RNA) where: Base-Base interactions energy: -226.690 where: short stacking energy: -88.938 Base-Backbone interact. energy: -0.211 local terms energy: -103.660365 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -24.694 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: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -320.146658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.146658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.146658 (E_RNA) where: Base-Base interactions energy: -210.863 where: short stacking energy: -93.285 Base-Backbone interact. energy: -1.161 local terms energy: -108.122537 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -26.233 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: 238 Temperature: 1.200000 Total energy: -304.828015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.828015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.828015 (E_RNA) where: Base-Base interactions energy: -201.720 where: short stacking energy: -85.949 Base-Backbone interact. energy: -0.136 local terms energy: -102.972554 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -192.407029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.407029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.407029 (E_RNA) where: Base-Base interactions energy: -110.261 where: short stacking energy: -60.573 Base-Backbone interact. energy: -0.164 local terms energy: -81.981322 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -12.586 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: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -119.661126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.661126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.661126 (E_RNA) where: Base-Base interactions energy: -40.506 where: short stacking energy: -36.008 Base-Backbone interact. energy: -0.360 local terms energy: -78.794717 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -102.911599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.911599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.911599 (E_RNA) where: Base-Base interactions energy: -34.188 where: short stacking energy: -24.326 Base-Backbone interact. energy: 0.463 local terms energy: -69.186654 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -13.469 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: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -399.776714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.776714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.776714 (E_RNA) where: Base-Base interactions energy: -269.906 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.001 local terms energy: -129.869137 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -388.981176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.981176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.981176 (E_RNA) where: Base-Base interactions energy: -269.825 where: short stacking energy: -122.545 Base-Backbone interact. energy: -0.015 local terms energy: -119.141050 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -32.727 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: 239 Temperature: 1.000000 Total energy: -374.621648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.621648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.621648 (E_RNA) where: Base-Base interactions energy: -256.317 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.242 local terms energy: -118.062135 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -31.979 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: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -326.175646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.175646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.175646 (E_RNA) where: Base-Base interactions energy: -214.470 where: short stacking energy: -106.065 Base-Backbone interact. energy: -0.012 local terms energy: -111.693788 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -331.600126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.600126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.600126 (E_RNA) where: Base-Base interactions energy: -226.220 where: short stacking energy: -92.824 Base-Backbone interact. energy: -0.067 local terms energy: -105.313666 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -25.161 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -304.805463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.805463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.805463 (E_RNA) where: Base-Base interactions energy: -204.743 where: short stacking energy: -80.483 Base-Backbone interact. energy: -0.075 local terms energy: -99.987449 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -306.864154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.864154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.864154 (E_RNA) where: Base-Base interactions energy: -209.562 where: short stacking energy: -92.935 Base-Backbone interact. energy: -0.703 local terms energy: -96.599302 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -117.815794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.815794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.815794 (E_RNA) where: Base-Base interactions energy: -40.622 where: short stacking energy: -39.555 Base-Backbone interact. energy: -0.391 local terms energy: -76.802343 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -2.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -162.884723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.884723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.884723 (E_RNA) where: Base-Base interactions energy: -85.716 where: short stacking energy: -50.413 Base-Backbone interact. energy: -0.112 local terms energy: -77.057436 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -104.799751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.799751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.799751 (E_RNA) where: Base-Base interactions energy: -26.016 where: short stacking energy: -21.472 Base-Backbone interact. energy: -0.359 local terms energy: -78.424639 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -405.044606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.044606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.044606 (E_RNA) where: Base-Base interactions energy: -269.243 where: short stacking energy: -120.886 Base-Backbone interact. energy: -0.501 local terms energy: -135.301157 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -395.424391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.424391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.424391 (E_RNA) where: Base-Base interactions energy: -278.391 where: short stacking energy: -126.351 Base-Backbone interact. energy: -0.000 local terms energy: -117.033567 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -379.707775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.707775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.707775 (E_RNA) where: Base-Base interactions energy: -249.821 where: short stacking energy: -101.730 Base-Backbone interact. energy: -0.093 local terms energy: -129.793753 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -330.952327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.952327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.952327 (E_RNA) where: Base-Base interactions energy: -220.480 where: short stacking energy: -95.057 Base-Backbone interact. energy: -0.901 local terms energy: -109.571159 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -338.036953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.036953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.036953 (E_RNA) where: Base-Base interactions energy: -228.278 where: short stacking energy: -91.311 Base-Backbone interact. energy: -0.157 local terms energy: -109.602033 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -302.826431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.826431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.826431 (E_RNA) where: Base-Base interactions energy: -199.927 where: short stacking energy: -86.210 Base-Backbone interact. energy: -0.069 local terms energy: -102.830657 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -309.111934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.111934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.111934 (E_RNA) where: Base-Base interactions energy: -216.392 where: short stacking energy: -82.774 Base-Backbone interact. energy: -1.035 local terms energy: -91.685299 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -25.118 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: 240 Temperature: 1.250000 Total energy: -132.813816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.813816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.813816 (E_RNA) where: Base-Base interactions energy: -71.609 where: short stacking energy: -45.199 Base-Backbone interact. energy: 1.580 local terms energy: -62.784730 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -105.644009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.644009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.644009 (E_RNA) where: Base-Base interactions energy: -34.625 where: short stacking energy: -26.844 Base-Backbone interact. energy: -0.896 local terms energy: -70.123051 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -13.277 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: 240 Temperature: 1.350000 Total energy: -102.557493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.557493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.557493 (E_RNA) where: Base-Base interactions energy: -31.089 where: short stacking energy: -26.629 Base-Backbone interact. energy: 1.137 local terms energy: -72.605780 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: 2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -398.200928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.200928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.200928 (E_RNA) where: Base-Base interactions energy: -267.154 where: short stacking energy: -124.566 Base-Backbone interact. energy: -2.416 local terms energy: -128.630797 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -39.606 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: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -392.773441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.773441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.773441 (E_RNA) where: Base-Base interactions energy: -272.719 where: short stacking energy: -117.730 Base-Backbone interact. energy: -2.158 local terms energy: -117.896829 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -372.424757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.424757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.424757 (E_RNA) where: Base-Base interactions energy: -257.986 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.009 local terms energy: -114.429726 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -352.341698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.341698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.341698 (E_RNA) where: Base-Base interactions energy: -233.597 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.118 local terms energy: -118.626929 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -325.860066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.860066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.860066 (E_RNA) where: Base-Base interactions energy: -223.318 where: short stacking energy: -87.018 Base-Backbone interact. energy: -1.010 local terms energy: -101.532277 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -317.711059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.711059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.711059 (E_RNA) where: Base-Base interactions energy: -217.866 where: short stacking energy: -86.507 Base-Backbone interact. energy: -1.025 local terms energy: -98.819718 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -22.846 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: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -287.182274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.182274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.182274 (E_RNA) where: Base-Base interactions energy: -203.398 where: short stacking energy: -86.433 Base-Backbone interact. energy: -1.815 local terms energy: -81.969898 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -4.682 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -114.077679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.077679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.077679 (E_RNA) where: Base-Base interactions energy: -34.798 where: short stacking energy: -30.252 Base-Backbone interact. energy: 0.761 local terms energy: -80.041289 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -110.384785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.384785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.384785 (E_RNA) where: Base-Base interactions energy: -43.123 where: short stacking energy: -37.347 Base-Backbone interact. energy: -0.214 local terms energy: -67.048036 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -138.676296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.676296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.676296 (E_RNA) where: Base-Base interactions energy: -74.269 where: short stacking energy: -46.061 Base-Backbone interact. energy: 0.600 local terms energy: -65.007498 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -5.407 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: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -395.442370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.442370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.442370 (E_RNA) where: Base-Base interactions energy: -263.222 where: short stacking energy: -119.414 Base-Backbone interact. energy: -0.240 local terms energy: -131.981029 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -383.379478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.379478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.379478 (E_RNA) where: Base-Base interactions energy: -253.560 where: short stacking energy: -116.578 Base-Backbone interact. energy: -0.009 local terms energy: -129.810534 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -39.318 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: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -364.858314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.858314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.858314 (E_RNA) where: Base-Base interactions energy: -245.556 where: short stacking energy: -106.730 Base-Backbone interact. energy: -1.235 local terms energy: -118.067769 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -343.769564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.769564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.769564 (E_RNA) where: Base-Base interactions energy: -238.915 where: short stacking energy: -105.876 Base-Backbone interact. energy: -0.052 local terms energy: -104.802304 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -324.921028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.921028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.921028 (E_RNA) where: Base-Base interactions energy: -218.161 where: short stacking energy: -80.114 Base-Backbone interact. energy: -0.227 local terms energy: -106.533055 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -15.985 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: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -309.827134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.827134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.827134 (E_RNA) where: Base-Base interactions energy: -219.879 where: short stacking energy: -86.561 Base-Backbone interact. energy: -0.026 local terms energy: -89.922601 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -273.216845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.216845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.216845 (E_RNA) where: Base-Base interactions energy: -189.816 where: short stacking energy: -79.081 Base-Backbone interact. energy: -0.007 local terms energy: -83.393568 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -16.286 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: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -114.973945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.973945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.973945 (E_RNA) where: Base-Base interactions energy: -38.853 where: short stacking energy: -37.948 Base-Backbone interact. energy: -0.422 local terms energy: -75.698921 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -7.763 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: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -125.853407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.853407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.853407 (E_RNA) where: Base-Base interactions energy: -56.783 where: short stacking energy: -47.903 Base-Backbone interact. energy: 0.246 local terms energy: -69.315973 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -114.162471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.162471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.162471 (E_RNA) where: Base-Base interactions energy: -49.386 where: short stacking energy: -49.486 Base-Backbone interact. energy: 1.647 local terms energy: -66.422949 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -8.664 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -381.411477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.411477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.411477 (E_RNA) where: Base-Base interactions energy: -261.937 where: short stacking energy: -107.329 Base-Backbone interact. energy: -0.736 local terms energy: -118.738204 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -33.555 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: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -388.182309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.182309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.182309 (E_RNA) where: Base-Base interactions energy: -254.762 where: short stacking energy: -113.395 Base-Backbone interact. energy: -0.927 local terms energy: -132.493172 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -373.857472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.857472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.857472 (E_RNA) where: Base-Base interactions energy: -268.283 where: short stacking energy: -110.787 Base-Backbone interact. energy: -0.058 local terms energy: -105.516884 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -31.959 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: 243 Temperature: 1.050000 Total energy: -330.073460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.073460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.073460 (E_RNA) where: Base-Base interactions energy: -223.615 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.196 local terms energy: -106.262004 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -330.667308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.667308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.667308 (E_RNA) where: Base-Base interactions energy: -228.411 where: short stacking energy: -97.235 Base-Backbone interact. energy: -0.022 local terms energy: -102.234052 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -29.929 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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -308.921005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.921005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.921005 (E_RNA) where: Base-Base interactions energy: -206.280 where: short stacking energy: -87.006 Base-Backbone interact. energy: 0.064 local terms energy: -102.704905 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -248.889532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.889532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.889532 (E_RNA) where: Base-Base interactions energy: -160.476 where: short stacking energy: -66.223 Base-Backbone interact. energy: -0.240 local terms energy: -88.173110 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -124.992662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.992662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.992662 (E_RNA) where: Base-Base interactions energy: -36.237 where: short stacking energy: -32.938 Base-Backbone interact. energy: -0.486 local terms energy: -88.269443 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -4.113 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: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -107.652932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.652932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.652932 (E_RNA) where: Base-Base interactions energy: -30.130 where: short stacking energy: -23.760 Base-Backbone interact. energy: -0.505 local terms energy: -77.017337 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: 0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -103.537463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.537463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.537463 (E_RNA) where: Base-Base interactions energy: -46.211 where: short stacking energy: -30.338 Base-Backbone interact. energy: -0.103 local terms energy: -57.223893 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: 3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -397.676256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.676256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.676256 (E_RNA) where: Base-Base interactions energy: -265.932 where: short stacking energy: -124.602 Base-Backbone interact. energy: -1.483 local terms energy: -130.261539 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -36.975 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -377.317655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.317655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.317655 (E_RNA) where: Base-Base interactions energy: -252.254 where: short stacking energy: -108.456 Base-Backbone interact. energy: -0.236 local terms energy: -124.827221 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -35.089 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: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -358.231628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.231628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.231628 (E_RNA) where: Base-Base interactions energy: -236.841 where: short stacking energy: -103.940 Base-Backbone interact. energy: -1.094 local terms energy: -120.297232 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -329.479668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.479668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.479668 (E_RNA) where: Base-Base interactions energy: -219.402 where: short stacking energy: -81.658 Base-Backbone interact. energy: -0.264 local terms energy: -109.814035 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -318.662840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.662840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.662840 (E_RNA) where: Base-Base interactions energy: -222.540 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.448 local terms energy: -95.674335 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -322.891857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.891857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.891857 (E_RNA) where: Base-Base interactions energy: -212.658 where: short stacking energy: -89.298 Base-Backbone interact. energy: 0.461 local terms energy: -110.694893 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -28.605 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: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -273.552423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.552423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.552423 (E_RNA) where: Base-Base interactions energy: -178.709 where: short stacking energy: -68.131 Base-Backbone interact. energy: -0.464 local terms energy: -94.378898 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -125.038094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.038094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.038094 (E_RNA) where: Base-Base interactions energy: -59.965 where: short stacking energy: -35.401 Base-Backbone interact. energy: 0.153 local terms energy: -65.225555 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -114.557970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.557970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.557970 (E_RNA) where: Base-Base interactions energy: -49.555 where: short stacking energy: -40.518 Base-Backbone interact. energy: -0.415 local terms energy: -64.588309 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: 2.450 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: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -99.786716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.786716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.786716 (E_RNA) where: Base-Base interactions energy: -42.565 where: short stacking energy: -25.232 Base-Backbone interact. energy: 1.303 local terms energy: -58.524911 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -4.199 tors. eta vs tors. theta energy: 1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -390.910980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.910980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.910980 (E_RNA) where: Base-Base interactions energy: -260.768 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.238 local terms energy: -129.905310 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -34.500 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -385.225618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.225618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.225618 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -121.682 Base-Backbone interact. energy: -0.004 local terms energy: -123.668678 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -377.035330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.035330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.035330 (E_RNA) where: Base-Base interactions energy: -264.859 where: short stacking energy: -115.477 Base-Backbone interact. energy: -0.010 local terms energy: -112.166897 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -33.834 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: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -340.905884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.905884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.905884 (E_RNA) where: Base-Base interactions energy: -232.281 where: short stacking energy: -87.270 Base-Backbone interact. energy: -0.581 local terms energy: -108.043601 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -330.647800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.647800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.647800 (E_RNA) where: Base-Base interactions energy: -222.046 where: short stacking energy: -92.085 Base-Backbone interact. energy: -0.123 local terms energy: -108.478308 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -290.198092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.198092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.198092 (E_RNA) where: Base-Base interactions energy: -200.562 where: short stacking energy: -85.270 Base-Backbone interact. energy: 0.026 local terms energy: -89.661985 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -293.820345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.820345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.820345 (E_RNA) where: Base-Base interactions energy: -202.299 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.192 local terms energy: -91.329370 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -21.330 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -137.306988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.306988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.306988 (E_RNA) where: Base-Base interactions energy: -62.791 where: short stacking energy: -57.713 Base-Backbone interact. energy: -0.009 local terms energy: -74.506873 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -16.460 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -127.871766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.871766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.871766 (E_RNA) where: Base-Base interactions energy: -46.480 where: short stacking energy: -46.480 Base-Backbone interact. energy: -0.141 local terms energy: -81.250939 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -101.067747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.067747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.067747 (E_RNA) where: Base-Base interactions energy: -43.767 where: short stacking energy: -39.655 Base-Backbone interact. energy: -0.905 local terms energy: -56.395777 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: 6.737 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -388.405638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.405638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.405638 (E_RNA) where: Base-Base interactions energy: -262.791 where: short stacking energy: -118.339 Base-Backbone interact. energy: -0.624 local terms energy: -124.991233 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -393.923720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.923720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.923720 (E_RNA) where: Base-Base interactions energy: -262.903 where: short stacking energy: -115.525 Base-Backbone interact. energy: -0.015 local terms energy: -131.005750 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -376.476682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.476682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.476682 (E_RNA) where: Base-Base interactions energy: -260.923 where: short stacking energy: -107.759 Base-Backbone interact. energy: -0.128 local terms energy: -115.425787 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -333.401961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.401961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.401961 (E_RNA) where: Base-Base interactions energy: -224.857 where: short stacking energy: -106.590 Base-Backbone interact. energy: 0.073 local terms energy: -108.617305 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -26.427 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: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -334.746103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.746103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.746103 (E_RNA) where: Base-Base interactions energy: -232.428 where: short stacking energy: -94.243 Base-Backbone interact. energy: -0.069 local terms energy: -102.249064 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -315.340049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.340049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.340049 (E_RNA) where: Base-Base interactions energy: -212.996 where: short stacking energy: -83.412 Base-Backbone interact. energy: -0.085 local terms energy: -102.258565 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -298.836591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.836591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.836591 (E_RNA) where: Base-Base interactions energy: -208.869 where: short stacking energy: -81.888 Base-Backbone interact. energy: 0.155 local terms energy: -90.122622 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -23.330 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: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -113.500558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.500558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.500558 (E_RNA) where: Base-Base interactions energy: -46.976 where: short stacking energy: -40.645 Base-Backbone interact. energy: -0.115 local terms energy: -66.409365 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -2.979 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: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -120.924403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.924403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.924403 (E_RNA) where: Base-Base interactions energy: -52.776 where: short stacking energy: -30.244 Base-Backbone interact. energy: -0.554 local terms energy: -67.594368 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -104.702222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.702222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.702222 (E_RNA) where: Base-Base interactions energy: -29.849 where: short stacking energy: -30.249 Base-Backbone interact. energy: 0.381 local terms energy: -75.235106 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: 0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -390.033218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.033218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.033218 (E_RNA) where: Base-Base interactions energy: -262.155 where: short stacking energy: -124.173 Base-Backbone interact. energy: -0.198 local terms energy: -127.680172 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -387.966864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.966864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.966864 (E_RNA) where: Base-Base interactions energy: -266.332 where: short stacking energy: -120.444 Base-Backbone interact. energy: -0.193 local terms energy: -121.441723 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -36.557 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: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -382.621203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.621203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.621203 (E_RNA) where: Base-Base interactions energy: -256.888 where: short stacking energy: -106.672 Base-Backbone interact. energy: -0.036 local terms energy: -125.696515 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -336.920046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.920046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.920046 (E_RNA) where: Base-Base interactions energy: -228.951 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.052 local terms energy: -107.917190 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -25.284 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -316.009949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.009949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.009949 (E_RNA) where: Base-Base interactions energy: -221.805 where: short stacking energy: -98.831 Base-Backbone interact. energy: -0.325 local terms energy: -93.879815 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -29.755 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: 247 Temperature: 1.150000 Total energy: -324.417030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.417030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.417030 (E_RNA) where: Base-Base interactions energy: -219.406 where: short stacking energy: -87.582 Base-Backbone interact. energy: -0.235 local terms energy: -104.775424 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -294.002608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.002608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.002608 (E_RNA) where: Base-Base interactions energy: -196.057 where: short stacking energy: -88.566 Base-Backbone interact. energy: -0.341 local terms energy: -97.604768 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -25.558 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: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -126.727921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.727921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.727921 (E_RNA) where: Base-Base interactions energy: -57.228 where: short stacking energy: -44.016 Base-Backbone interact. energy: 2.293 local terms energy: -71.792595 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -3.132 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: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -121.709897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.709897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.709897 (E_RNA) where: Base-Base interactions energy: -55.451 where: short stacking energy: -51.446 Base-Backbone interact. energy: -0.209 local terms energy: -66.050743 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -105.087861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.087861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.087861 (E_RNA) where: Base-Base interactions energy: -36.032 where: short stacking energy: -26.187 Base-Backbone interact. energy: -0.018 local terms energy: -69.038197 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -14.923 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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -397.039177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.039177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.039177 (E_RNA) where: Base-Base interactions energy: -271.394 where: short stacking energy: -120.695 Base-Backbone interact. energy: -0.583 local terms energy: -125.062052 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -383.369261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.369261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.369261 (E_RNA) where: Base-Base interactions energy: -253.101 where: short stacking energy: -113.294 Base-Backbone interact. energy: -0.006 local terms energy: -130.261730 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -36.989 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: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -381.521446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.521446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.521446 (E_RNA) where: Base-Base interactions energy: -264.874 where: short stacking energy: -122.561 Base-Backbone interact. energy: -0.001 local terms energy: -116.646043 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -342.009931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.009931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.009931 (E_RNA) where: Base-Base interactions energy: -235.687 where: short stacking energy: -104.105 Base-Backbone interact. energy: -0.541 local terms energy: -105.782479 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -29.471 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: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -332.773926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.773926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.773926 (E_RNA) where: Base-Base interactions energy: -222.432 where: short stacking energy: -88.051 Base-Backbone interact. energy: -1.575 local terms energy: -108.767653 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -313.560052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.560052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.560052 (E_RNA) where: Base-Base interactions energy: -211.641 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.006 local terms energy: -101.912946 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -24.973 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: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -284.896828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.896828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.896828 (E_RNA) where: Base-Base interactions energy: -183.819 where: short stacking energy: -74.841 Base-Backbone interact. energy: -1.723 local terms energy: -99.355040 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -123.970388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.970388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.970388 (E_RNA) where: Base-Base interactions energy: -53.562 where: short stacking energy: -37.067 Base-Backbone interact. energy: -1.028 local terms energy: -69.380213 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -123.117880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.117880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.117880 (E_RNA) where: Base-Base interactions energy: -50.627 where: short stacking energy: -40.523 Base-Backbone interact. energy: -0.469 local terms energy: -72.021659 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -106.154853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.154853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.154853 (E_RNA) where: Base-Base interactions energy: -33.196 where: short stacking energy: -26.348 Base-Backbone interact. energy: -0.340 local terms energy: -72.618057 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: 1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -398.166805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.166805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.166805 (E_RNA) where: Base-Base interactions energy: -274.476 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.791 local terms energy: -122.900073 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -393.250921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.250921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.250921 (E_RNA) where: Base-Base interactions energy: -264.724 where: short stacking energy: -121.591 Base-Backbone interact. energy: -0.021 local terms energy: -128.505460 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -374.882884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.882884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.882884 (E_RNA) where: Base-Base interactions energy: -261.227 where: short stacking energy: -117.841 Base-Backbone interact. energy: -1.037 local terms energy: -112.618489 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -35.441 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: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -336.253844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.253844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.253844 (E_RNA) where: Base-Base interactions energy: -232.966 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.586 local terms energy: -102.702146 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -24.304 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: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -321.909249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.909249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.909249 (E_RNA) where: Base-Base interactions energy: -223.868 where: short stacking energy: -91.699 Base-Backbone interact. energy: -1.081 local terms energy: -96.961213 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -317.106639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.106639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.106639 (E_RNA) where: Base-Base interactions energy: -220.612 where: short stacking energy: -94.282 Base-Backbone interact. energy: -0.156 local terms energy: -96.337829 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -26.416 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: 249 Temperature: 1.200000 Total energy: -300.257457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.257457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.257457 (E_RNA) where: Base-Base interactions energy: -202.323 where: short stacking energy: -81.657 Base-Backbone interact. energy: -0.151 local terms energy: -97.783514 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -13.543 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -139.699219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.699219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.699219 (E_RNA) where: Base-Base interactions energy: -64.275 where: short stacking energy: -40.516 Base-Backbone interact. energy: -0.978 local terms energy: -74.446955 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -2.040 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: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -117.507403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.507403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.507403 (E_RNA) where: Base-Base interactions energy: -53.827 where: short stacking energy: -40.736 Base-Backbone interact. energy: -0.107 local terms energy: -63.572934 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -100.203157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.203157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.203157 (E_RNA) where: Base-Base interactions energy: -41.230 where: short stacking energy: -32.795 Base-Backbone interact. energy: -0.136 local terms energy: -58.837133 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: 6.271 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: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -393.460943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.460943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.460943 (E_RNA) where: Base-Base interactions energy: -267.960 where: short stacking energy: -126.534 Base-Backbone interact. energy: -0.784 local terms energy: -124.716557 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -38.880 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -377.846415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.846415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.846415 (E_RNA) where: Base-Base interactions energy: -257.464 where: short stacking energy: -119.620 Base-Backbone interact. energy: -0.015 local terms energy: -120.368000 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -356.786240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.786240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.786240 (E_RNA) where: Base-Base interactions energy: -244.966 where: short stacking energy: -104.783 Base-Backbone interact. energy: -1.414 local terms energy: -110.406341 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -29.487 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: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -377.496206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.496206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.496206 (E_RNA) where: Base-Base interactions energy: -257.427 where: short stacking energy: -118.750 Base-Backbone interact. energy: -0.044 local terms energy: -120.024994 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -36.233 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -319.133857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.133857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.133857 (E_RNA) where: Base-Base interactions energy: -213.202 where: short stacking energy: -85.872 Base-Backbone interact. energy: -0.152 local terms energy: -105.780456 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -326.242816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.242816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.242816 (E_RNA) where: Base-Base interactions energy: -238.573 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.188 local terms energy: -87.481828 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -291.382541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.382541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.382541 (E_RNA) where: Base-Base interactions energy: -193.311 where: short stacking energy: -76.758 Base-Backbone interact. energy: 2.651 local terms energy: -100.722434 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -15.969 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: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -132.143125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.143125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.143125 (E_RNA) where: Base-Base interactions energy: -49.016 where: short stacking energy: -48.617 Base-Backbone interact. energy: -0.093 local terms energy: -83.033735 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -9.191 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: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -118.500604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.500604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.500604 (E_RNA) where: Base-Base interactions energy: -46.853 where: short stacking energy: -32.096 Base-Backbone interact. energy: -0.557 local terms energy: -71.090250 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: 2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -106.857771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.857771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.857771 (E_RNA) where: Base-Base interactions energy: -41.759 where: short stacking energy: -29.678 Base-Backbone interact. energy: 0.369 local terms energy: -65.467797 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -2.341 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -387.631949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.631949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.631949 (E_RNA) where: Base-Base interactions energy: -257.049 where: short stacking energy: -119.228 Base-Backbone interact. energy: -0.428 local terms energy: -130.155299 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -358.347645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.347645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.347645 (E_RNA) where: Base-Base interactions energy: -239.441 where: short stacking energy: -100.008 Base-Backbone interact. energy: -0.023 local terms energy: -118.884068 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -28.432 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -359.665998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.665998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.665998 (E_RNA) where: Base-Base interactions energy: -240.877 where: short stacking energy: -111.437 Base-Backbone interact. energy: -0.177 local terms energy: -118.611901 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -32.600 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -365.582274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.582274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.582274 (E_RNA) where: Base-Base interactions energy: -250.833 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.289 local terms energy: -114.459938 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -33.023 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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -332.965480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.965480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.965480 (E_RNA) where: Base-Base interactions energy: -222.958 where: short stacking energy: -98.679 Base-Backbone interact. energy: -0.249 local terms energy: -109.758836 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -32.755 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: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -285.326972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.326972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.326972 (E_RNA) where: Base-Base interactions energy: -196.590 where: short stacking energy: -72.653 Base-Backbone interact. energy: -0.758 local terms energy: -87.978663 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -13.658 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: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -308.720178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.720178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.720178 (E_RNA) where: Base-Base interactions energy: -210.388 where: short stacking energy: -91.585 Base-Backbone interact. energy: -0.373 local terms energy: -97.958886 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -129.035025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.035025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.035025 (E_RNA) where: Base-Base interactions energy: -54.357 where: short stacking energy: -42.543 Base-Backbone interact. energy: -0.458 local terms energy: -74.219972 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -0.182 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: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -112.017235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.017235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.017235 (E_RNA) where: Base-Base interactions energy: -43.212 where: short stacking energy: -43.212 Base-Backbone interact. energy: -0.234 local terms energy: -68.571686 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -100.604766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.604766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.604766 (E_RNA) where: Base-Base interactions energy: -51.831 where: short stacking energy: -23.379 Base-Backbone interact. energy: -0.315 local terms energy: -48.458066 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: 2.319 tors. eta vs tors. theta energy: -2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -395.012943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.012943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.012943 (E_RNA) where: Base-Base interactions energy: -269.328 where: short stacking energy: -129.032 Base-Backbone interact. energy: -0.271 local terms energy: -125.414391 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -36.194 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -365.369227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.369227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.369227 (E_RNA) where: Base-Base interactions energy: -245.737 where: short stacking energy: -102.678 Base-Backbone interact. energy: -0.003 local terms energy: -119.629245 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -33.278 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -383.920030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.920030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.920030 (E_RNA) where: Base-Base interactions energy: -258.606 where: short stacking energy: -116.281 Base-Backbone interact. energy: -0.001 local terms energy: -125.313136 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -367.264383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.264383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.264383 (E_RNA) where: Base-Base interactions energy: -252.099 where: short stacking energy: -113.696 Base-Backbone interact. energy: 1.096 local terms energy: -116.261178 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -321.868610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.868610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.868610 (E_RNA) where: Base-Base interactions energy: -209.991 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.241 local terms energy: -111.636675 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -279.994309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.994309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.994309 (E_RNA) where: Base-Base interactions energy: -180.768 where: short stacking energy: -83.667 Base-Backbone interact. energy: 0.030 local terms energy: -99.256439 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -310.429049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.429049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.429049 (E_RNA) where: Base-Base interactions energy: -207.106 where: short stacking energy: -93.346 Base-Backbone interact. energy: -1.095 local terms energy: -102.228320 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -174.338261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.338261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.338261 (E_RNA) where: Base-Base interactions energy: -89.594 where: short stacking energy: -49.477 Base-Backbone interact. energy: -0.165 local terms energy: -84.579004 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -9.937 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: 252 Temperature: 1.300000 Total energy: -114.640138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.640138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.640138 (E_RNA) where: Base-Base interactions energy: -52.081 where: short stacking energy: -43.978 Base-Backbone interact. energy: -0.211 local terms energy: -62.348459 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -154.368339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.368339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.368339 (E_RNA) where: Base-Base interactions energy: -85.894 where: short stacking energy: -40.937 Base-Backbone interact. energy: -0.311 local terms energy: -68.163059 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -6.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -404.526498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.526498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.526498 (E_RNA) where: Base-Base interactions energy: -271.171 where: short stacking energy: -129.235 Base-Backbone interact. energy: -0.446 local terms energy: -132.909510 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -37.376 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -367.772722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.772722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.772722 (E_RNA) where: Base-Base interactions energy: -251.172 where: short stacking energy: -100.955 Base-Backbone interact. energy: -0.105 local terms energy: -116.495474 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -379.284841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.284841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.284841 (E_RNA) where: Base-Base interactions energy: -258.318 where: short stacking energy: -105.038 Base-Backbone interact. energy: -0.045 local terms energy: -120.921683 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -29.919 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: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -361.816780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.816780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.816780 (E_RNA) where: Base-Base interactions energy: -250.841 where: short stacking energy: -106.400 Base-Backbone interact. energy: -0.113 local terms energy: -110.862225 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -309.033433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.033433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.033433 (E_RNA) where: Base-Base interactions energy: -210.085 where: short stacking energy: -78.086 Base-Backbone interact. energy: -0.506 local terms energy: -98.442255 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -330.436634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.436634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.436634 (E_RNA) where: Base-Base interactions energy: -219.317 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.109 local terms energy: -111.010338 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -236.902077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.902077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.902077 (E_RNA) where: Base-Base interactions energy: -147.462 where: short stacking energy: -63.931 Base-Backbone interact. energy: -0.064 local terms energy: -89.376530 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -13.937 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: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -176.508746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.508746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.508746 (E_RNA) where: Base-Base interactions energy: -108.026 where: short stacking energy: -60.123 Base-Backbone interact. energy: 0.864 local terms energy: -69.346944 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -2.638 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: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -113.504896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.504896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.504896 (E_RNA) where: Base-Base interactions energy: -39.122 where: short stacking energy: -38.339 Base-Backbone interact. energy: -0.890 local terms energy: -73.492500 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -13.745 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -113.413165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.413165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.413165 (E_RNA) where: Base-Base interactions energy: -51.463 where: short stacking energy: -43.674 Base-Backbone interact. energy: 0.789 local terms energy: -62.738843 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -394.352404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.352404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.352404 (E_RNA) where: Base-Base interactions energy: -265.073 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.595 local terms energy: -128.684004 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -39.142 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: 254 Temperature: 0.950000 Total energy: -369.579267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.579267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.579267 (E_RNA) where: Base-Base interactions energy: -246.086 where: short stacking energy: -102.769 Base-Backbone interact. energy: -0.063 local terms energy: -123.430858 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -31.448 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -369.983848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.983848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.983848 (E_RNA) where: Base-Base interactions energy: -255.648 where: short stacking energy: -113.442 Base-Backbone interact. energy: -0.715 local terms energy: -113.620514 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -371.307798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.307798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.307798 (E_RNA) where: Base-Base interactions energy: -251.956 where: short stacking energy: -113.148 Base-Backbone interact. energy: -0.419 local terms energy: -118.932261 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -335.726564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.726564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.726564 (E_RNA) where: Base-Base interactions energy: -222.014 where: short stacking energy: -97.983 Base-Backbone interact. energy: -0.074 local terms energy: -113.638373 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -314.315803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.315803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.315803 (E_RNA) where: Base-Base interactions energy: -204.733 where: short stacking energy: -79.277 Base-Backbone interact. energy: 1.467 local terms energy: -111.049196 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -24.742 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: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -198.100086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.100086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.100086 (E_RNA) where: Base-Base interactions energy: -112.875 where: short stacking energy: -54.605 Base-Backbone interact. energy: -2.392 local terms energy: -82.832310 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -10.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -259.055761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.055761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.055761 (E_RNA) where: Base-Base interactions energy: -166.847 where: short stacking energy: -80.924 Base-Backbone interact. energy: -0.459 local terms energy: -91.749828 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -16.162 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -107.855994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.855994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.855994 (E_RNA) where: Base-Base interactions energy: -39.334 where: short stacking energy: -25.978 Base-Backbone interact. energy: -0.371 local terms energy: -68.151028 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: 4.238 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: 254 Temperature: 1.350000 Total energy: -109.118641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.118641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.118641 (E_RNA) where: Base-Base interactions energy: -36.959 where: short stacking energy: -31.359 Base-Backbone interact. energy: -0.168 local terms energy: -71.992434 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: 3.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -400.307898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.307898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.307898 (E_RNA) where: Base-Base interactions energy: -269.676 where: short stacking energy: -126.761 Base-Backbone interact. energy: -0.010 local terms energy: -130.622817 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -37.230 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -380.764019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.764019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.764019 (E_RNA) where: Base-Base interactions energy: -254.842 where: short stacking energy: -119.176 Base-Backbone interact. energy: -0.211 local terms energy: -125.711562 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -35.727 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: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -370.407712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.407712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.407712 (E_RNA) where: Base-Base interactions energy: -257.490 where: short stacking energy: -101.741 Base-Backbone interact. energy: -0.271 local terms energy: -112.647129 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -371.210939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.210939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.210939 (E_RNA) where: Base-Base interactions energy: -254.830 where: short stacking energy: -113.902 Base-Backbone interact. energy: -0.050 local terms energy: -116.330646 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -330.275239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.275239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.275239 (E_RNA) where: Base-Base interactions energy: -226.146 where: short stacking energy: -106.529 Base-Backbone interact. energy: -0.904 local terms energy: -103.225535 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -26.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -320.211555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.211555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.211555 (E_RNA) where: Base-Base interactions energy: -214.687 where: short stacking energy: -91.842 Base-Backbone interact. energy: -0.116 local terms energy: -105.408175 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -27.547 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: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -212.345566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.345566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.345566 (E_RNA) where: Base-Base interactions energy: -119.710 where: short stacking energy: -71.791 Base-Backbone interact. energy: -0.480 local terms energy: -92.155540 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -18.714 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: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -253.923877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.923877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.923877 (E_RNA) where: Base-Base interactions energy: -165.173 where: short stacking energy: -62.872 Base-Backbone interact. energy: -0.584 local terms energy: -88.166166 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -131.604312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.604312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.604312 (E_RNA) where: Base-Base interactions energy: -65.902 where: short stacking energy: -28.646 Base-Backbone interact. energy: -0.600 local terms energy: -65.102395 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: 0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -104.674093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.674093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.674093 (E_RNA) where: Base-Base interactions energy: -34.441 where: short stacking energy: -34.346 Base-Backbone interact. energy: -0.107 local terms energy: -70.126041 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -389.087332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.087332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.087332 (E_RNA) where: Base-Base interactions energy: -264.175 where: short stacking energy: -118.818 Base-Backbone interact. energy: -0.235 local terms energy: -124.676906 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -389.433072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.433072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.433072 (E_RNA) where: Base-Base interactions energy: -257.025 where: short stacking energy: -111.852 Base-Backbone interact. energy: -0.005 local terms energy: -132.403567 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -36.925 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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -386.154151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.154151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.154151 (E_RNA) where: Base-Base interactions energy: -264.240 where: short stacking energy: -122.909 Base-Backbone interact. energy: -0.115 local terms energy: -121.799856 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -350.167657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.167657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.167657 (E_RNA) where: Base-Base interactions energy: -231.867 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.596 local terms energy: -117.704469 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -324.953817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.953817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.953817 (E_RNA) where: Base-Base interactions energy: -205.934 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.164 local terms energy: -118.855710 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -313.921310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.921310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.921310 (E_RNA) where: Base-Base interactions energy: -212.435 where: short stacking energy: -83.437 Base-Backbone interact. energy: -0.714 local terms energy: -100.771719 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -24.358 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: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -235.383661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.383661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.383661 (E_RNA) where: Base-Base interactions energy: -146.366 where: short stacking energy: -82.853 Base-Backbone interact. energy: -0.679 local terms energy: -88.339022 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -192.548382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.548382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.548382 (E_RNA) where: Base-Base interactions energy: -117.747 where: short stacking energy: -53.389 Base-Backbone interact. energy: 0.396 local terms energy: -75.197233 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -11.338 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: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -107.502929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.502929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.502929 (E_RNA) where: Base-Base interactions energy: -35.943 where: short stacking energy: -23.573 Base-Backbone interact. energy: 1.877 local terms energy: -73.436740 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -118.869595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.869595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.869595 (E_RNA) where: Base-Base interactions energy: -63.491 where: short stacking energy: -34.366 Base-Backbone interact. energy: 0.035 local terms energy: -55.414027 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -401.896094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.896094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.896094 (E_RNA) where: Base-Base interactions energy: -279.802 where: short stacking energy: -123.620 Base-Backbone interact. energy: -0.021 local terms energy: -122.073199 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -33.793 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -381.572734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.572734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.572734 (E_RNA) where: Base-Base interactions energy: -253.204 where: short stacking energy: -108.226 Base-Backbone interact. energy: -0.580 local terms energy: -127.788151 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -373.922736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.922736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.922736 (E_RNA) where: Base-Base interactions energy: -248.900 where: short stacking energy: -109.894 Base-Backbone interact. energy: 0.521 local terms energy: -125.543499 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -339.022833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.022833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.022833 (E_RNA) where: Base-Base interactions energy: -226.986 where: short stacking energy: -98.208 Base-Backbone interact. energy: -0.221 local terms energy: -111.815677 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -333.872953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.872953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.872953 (E_RNA) where: Base-Base interactions energy: -227.830 where: short stacking energy: -100.024 Base-Backbone interact. energy: -0.016 local terms energy: -106.026594 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -306.488386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.488386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.488386 (E_RNA) where: Base-Base interactions energy: -201.531 where: short stacking energy: -85.346 Base-Backbone interact. energy: -1.468 local terms energy: -103.488772 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -20.061 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: 257 Temperature: 1.200000 Total energy: -266.846751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.846751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.846751 (E_RNA) where: Base-Base interactions energy: -169.304 where: short stacking energy: -61.219 Base-Backbone interact. energy: -2.022 local terms energy: -95.521310 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -13.579 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: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -169.036030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.036030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.036030 (E_RNA) where: Base-Base interactions energy: -97.076 where: short stacking energy: -43.033 Base-Backbone interact. energy: 1.041 local terms energy: -73.001601 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -6.615 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -117.304556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.304556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.304556 (E_RNA) where: Base-Base interactions energy: -49.066 where: short stacking energy: -38.859 Base-Backbone interact. energy: -0.066 local terms energy: -68.173097 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -107.125126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.125126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.125126 (E_RNA) where: Base-Base interactions energy: -38.220 where: short stacking energy: -31.161 Base-Backbone interact. energy: -0.354 local terms energy: -68.552060 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -2.592 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -392.027807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.027807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.027807 (E_RNA) where: Base-Base interactions energy: -264.778 where: short stacking energy: -117.912 Base-Backbone interact. energy: -0.066 local terms energy: -127.183767 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -35.659 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -383.426709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.426709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.426709 (E_RNA) where: Base-Base interactions energy: -258.483 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.560 local terms energy: -124.384214 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -378.174789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.174789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.174789 (E_RNA) where: Base-Base interactions energy: -258.913 where: short stacking energy: -115.540 Base-Backbone interact. energy: -0.094 local terms energy: -119.167616 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -36.900 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -350.266107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.266107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.266107 (E_RNA) where: Base-Base interactions energy: -245.888 where: short stacking energy: -100.464 Base-Backbone interact. energy: -0.043 local terms energy: -104.334997 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -330.757946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.757946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.757946 (E_RNA) where: Base-Base interactions energy: -222.754 where: short stacking energy: -89.364 Base-Backbone interact. energy: -0.334 local terms energy: -107.669887 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -315.625250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.625250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.625250 (E_RNA) where: Base-Base interactions energy: -211.272 where: short stacking energy: -83.451 Base-Backbone interact. energy: -0.003 local terms energy: -104.350231 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -285.664454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.664454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.664454 (E_RNA) where: Base-Base interactions energy: -184.177 where: short stacking energy: -72.429 Base-Backbone interact. energy: -0.155 local terms energy: -101.332679 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -16.944 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -187.228871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.228871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.228871 (E_RNA) where: Base-Base interactions energy: -105.931 where: short stacking energy: -58.316 Base-Backbone interact. energy: -0.021 local terms energy: -81.277368 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -115.520236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.520236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.520236 (E_RNA) where: Base-Base interactions energy: -44.132 where: short stacking energy: -43.504 Base-Backbone interact. energy: -0.188 local terms energy: -71.200381 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -4.706 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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -107.396082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.396082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.396082 (E_RNA) where: Base-Base interactions energy: -33.865 where: short stacking energy: -30.695 Base-Backbone interact. energy: -0.674 local terms energy: -72.857080 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: 4.973 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: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -392.058204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.058204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.058204 (E_RNA) where: Base-Base interactions energy: -261.682 where: short stacking energy: -115.554 Base-Backbone interact. energy: -0.212 local terms energy: -130.164484 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -386.591902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.591902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.591902 (E_RNA) where: Base-Base interactions energy: -260.371 where: short stacking energy: -120.475 Base-Backbone interact. energy: -0.242 local terms energy: -125.978847 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -39.119 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: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -378.210280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.210280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.210280 (E_RNA) where: Base-Base interactions energy: -259.210 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.620 local terms energy: -118.380394 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -323.531275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.531275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.531275 (E_RNA) where: Base-Base interactions energy: -226.919 where: short stacking energy: -80.374 Base-Backbone interact. energy: -1.218 local terms energy: -95.394444 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -322.243287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.243287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.243287 (E_RNA) where: Base-Base interactions energy: -218.677 where: short stacking energy: -97.257 Base-Backbone interact. energy: -1.955 local terms energy: -101.610975 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -29.066 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: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -305.731930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.731930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.731930 (E_RNA) where: Base-Base interactions energy: -198.051 where: short stacking energy: -85.043 Base-Backbone interact. energy: -0.430 local terms energy: -107.250932 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -23.122 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: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -297.917119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.917119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.917119 (E_RNA) where: Base-Base interactions energy: -197.108 where: short stacking energy: -83.042 Base-Backbone interact. energy: -0.237 local terms energy: -100.571937 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -185.794511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.794511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.794511 (E_RNA) where: Base-Base interactions energy: -103.022 where: short stacking energy: -47.679 Base-Backbone interact. energy: -0.224 local terms energy: -82.548489 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -107.334200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.334200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.334200 (E_RNA) where: Base-Base interactions energy: -36.736 where: short stacking energy: -35.084 Base-Backbone interact. energy: -0.195 local terms energy: -70.403358 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -111.141153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.141153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.141153 (E_RNA) where: Base-Base interactions energy: -33.936 where: short stacking energy: -27.976 Base-Backbone interact. energy: 0.016 local terms energy: -77.221452 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -3.711 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -385.187340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.187340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.187340 (E_RNA) where: Base-Base interactions energy: -258.004 where: short stacking energy: -108.224 Base-Backbone interact. energy: -0.016 local terms energy: -127.167940 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -35.173 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -381.057535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.057535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.057535 (E_RNA) where: Base-Base interactions energy: -263.438 where: short stacking energy: -119.876 Base-Backbone interact. energy: -1.359 local terms energy: -116.260875 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -367.787134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.787134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.787134 (E_RNA) where: Base-Base interactions energy: -262.350 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.580 local terms energy: -104.856776 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -34.581 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -338.894047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.894047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.894047 (E_RNA) where: Base-Base interactions energy: -235.887 where: short stacking energy: -93.233 Base-Backbone interact. energy: 0.591 local terms energy: -103.598124 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -22.778 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -320.733682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.733682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.733682 (E_RNA) where: Base-Base interactions energy: -218.056 where: short stacking energy: -86.992 Base-Backbone interact. energy: -0.039 local terms energy: -102.638411 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -310.104564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.104564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.104564 (E_RNA) where: Base-Base interactions energy: -208.765 where: short stacking energy: -86.822 Base-Backbone interact. energy: 0.028 local terms energy: -101.367970 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -304.276659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.276659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.276659 (E_RNA) where: Base-Base interactions energy: -206.034 where: short stacking energy: -89.294 Base-Backbone interact. energy: -0.373 local terms energy: -97.869733 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -134.270451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.270451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.270451 (E_RNA) where: Base-Base interactions energy: -62.457 where: short stacking energy: -37.762 Base-Backbone interact. energy: -0.234 local terms energy: -71.580198 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -10.996 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: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -125.536496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.536496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.536496 (E_RNA) where: Base-Base interactions energy: -46.184 where: short stacking energy: -41.502 Base-Backbone interact. energy: -1.291 local terms energy: -78.061468 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -121.023666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.023666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.023666 (E_RNA) where: Base-Base interactions energy: -41.421 where: short stacking energy: -41.011 Base-Backbone interact. energy: -0.113 local terms energy: -79.488824 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -399.028879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.028879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.028879 (E_RNA) where: Base-Base interactions energy: -268.713 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.577 local terms energy: -129.739651 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -35.937 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: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -388.965125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.965125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.965125 (E_RNA) where: Base-Base interactions energy: -264.720 where: short stacking energy: -120.183 Base-Backbone interact. energy: -0.216 local terms energy: -124.029873 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -379.489503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.489503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.489503 (E_RNA) where: Base-Base interactions energy: -255.254 where: short stacking energy: -118.302 Base-Backbone interact. energy: -0.057 local terms energy: -124.178581 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -352.499687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.499687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.499687 (E_RNA) where: Base-Base interactions energy: -243.564 where: short stacking energy: -95.375 Base-Backbone interact. energy: -0.088 local terms energy: -108.848217 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -329.491211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.491211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.491211 (E_RNA) where: Base-Base interactions energy: -217.024 where: short stacking energy: -99.286 Base-Backbone interact. energy: -0.138 local terms energy: -112.329977 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -302.927124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.927124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.927124 (E_RNA) where: Base-Base interactions energy: -212.843 where: short stacking energy: -88.799 Base-Backbone interact. energy: -0.130 local terms energy: -89.954042 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -276.855504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.855504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.855504 (E_RNA) where: Base-Base interactions energy: -177.512 where: short stacking energy: -82.230 Base-Backbone interact. energy: -0.201 local terms energy: -99.142535 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -21.309 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -124.858841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.858841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.858841 (E_RNA) where: Base-Base interactions energy: -50.150 where: short stacking energy: -43.705 Base-Backbone interact. energy: -0.276 local terms energy: -74.432970 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -2.141 tors. eta vs tors. theta energy: -7.171 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: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -106.845106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.845106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.845106 (E_RNA) where: Base-Base interactions energy: -53.160 where: short stacking energy: -39.287 Base-Backbone interact. energy: -0.340 local terms energy: -53.345069 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -5.848 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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -119.683467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.683467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.683467 (E_RNA) where: Base-Base interactions energy: -39.635 where: short stacking energy: -35.685 Base-Backbone interact. energy: -0.005 local terms energy: -80.043195 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -3.816 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: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -395.004345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.004345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.004345 (E_RNA) where: Base-Base interactions energy: -271.024 where: short stacking energy: -129.806 Base-Backbone interact. energy: -0.617 local terms energy: -123.363710 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -393.540942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.540942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.540942 (E_RNA) where: Base-Base interactions energy: -266.645 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.250 local terms energy: -126.645355 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -381.026501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.026501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.026501 (E_RNA) where: Base-Base interactions energy: -260.285 where: short stacking energy: -115.677 Base-Backbone interact. energy: -0.004 local terms energy: -120.737496 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -35.279 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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -335.105288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.105288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.105288 (E_RNA) where: Base-Base interactions energy: -235.413 where: short stacking energy: -98.555 Base-Backbone interact. energy: -0.163 local terms energy: -99.529590 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -334.525051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.525051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.525051 (E_RNA) where: Base-Base interactions energy: -220.852 where: short stacking energy: -100.626 Base-Backbone interact. energy: -0.102 local terms energy: -113.571813 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -325.177659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.177659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.177659 (E_RNA) where: Base-Base interactions energy: -222.387 where: short stacking energy: -92.023 Base-Backbone interact. energy: -0.060 local terms energy: -102.730549 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -27.046 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: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -277.906172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.906172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.906172 (E_RNA) where: Base-Base interactions energy: -179.443 where: short stacking energy: -72.621 Base-Backbone interact. energy: -0.749 local terms energy: -97.713788 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -110.221179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.221179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.221179 (E_RNA) where: Base-Base interactions energy: -36.516 where: short stacking energy: -35.257 Base-Backbone interact. energy: 0.308 local terms energy: -74.012441 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -114.359625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.359625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.359625 (E_RNA) where: Base-Base interactions energy: -50.410 where: short stacking energy: -33.150 Base-Backbone interact. energy: 0.356 local terms energy: -64.306019 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -106.488089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.488089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.488089 (E_RNA) where: Base-Base interactions energy: -43.601 where: short stacking energy: -40.071 Base-Backbone interact. energy: 0.643 local terms energy: -63.530222 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -6.832 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: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -394.776228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.776228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.776228 (E_RNA) where: Base-Base interactions energy: -261.927 where: short stacking energy: -122.062 Base-Backbone interact. energy: -0.007 local terms energy: -132.841881 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -389.669268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.669268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.669268 (E_RNA) where: Base-Base interactions energy: -265.578 where: short stacking energy: -107.534 Base-Backbone interact. energy: -0.086 local terms energy: -124.004767 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -32.352 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -370.284105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.284105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.284105 (E_RNA) where: Base-Base interactions energy: -246.907 where: short stacking energy: -115.032 Base-Backbone interact. energy: -0.261 local terms energy: -123.115253 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -37.286 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -344.584388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.584388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.584388 (E_RNA) where: Base-Base interactions energy: -231.231 where: short stacking energy: -103.675 Base-Backbone interact. energy: -0.205 local terms energy: -113.148883 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -331.634314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.634314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.634314 (E_RNA) where: Base-Base interactions energy: -228.784 where: short stacking energy: -89.403 Base-Backbone interact. energy: -0.045 local terms energy: -102.805403 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -313.267166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.267166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.267166 (E_RNA) where: Base-Base interactions energy: -210.500 where: short stacking energy: -86.514 Base-Backbone interact. energy: -1.936 local terms energy: -100.831306 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -266.909207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.909207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.909207 (E_RNA) where: Base-Base interactions energy: -172.138 where: short stacking energy: -76.233 Base-Backbone interact. energy: -0.883 local terms energy: -93.889029 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -13.187 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: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -126.711220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.711220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.711220 (E_RNA) where: Base-Base interactions energy: -49.371 where: short stacking energy: -48.069 Base-Backbone interact. energy: 4.128 local terms energy: -81.468007 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -12.296 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -120.627634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.627634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.627634 (E_RNA) where: Base-Base interactions energy: -49.810 where: short stacking energy: -35.614 Base-Backbone interact. energy: -0.484 local terms energy: -70.333804 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -114.879066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.879066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.879066 (E_RNA) where: Base-Base interactions energy: -37.653 where: short stacking energy: -36.034 Base-Backbone interact. energy: -0.203 local terms energy: -77.023344 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -392.430087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.430087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.430087 (E_RNA) where: Base-Base interactions energy: -264.052 where: short stacking energy: -126.646 Base-Backbone interact. energy: -0.024 local terms energy: -128.353665 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -382.759994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.759994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.759994 (E_RNA) where: Base-Base interactions energy: -256.812 where: short stacking energy: -118.830 Base-Backbone interact. energy: 1.074 local terms energy: -127.022676 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -371.259801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.259801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.259801 (E_RNA) where: Base-Base interactions energy: -247.426 where: short stacking energy: -103.927 Base-Backbone interact. energy: -2.348 local terms energy: -121.486154 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -322.452568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.452568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.452568 (E_RNA) where: Base-Base interactions energy: -215.449 where: short stacking energy: -87.321 Base-Backbone interact. energy: -0.635 local terms energy: -106.368531 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -330.440157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.440157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.440157 (E_RNA) where: Base-Base interactions energy: -214.200 where: short stacking energy: -94.076 Base-Backbone interact. energy: -0.489 local terms energy: -115.751640 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -311.531949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.531949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.531949 (E_RNA) where: Base-Base interactions energy: -203.683 where: short stacking energy: -85.423 Base-Backbone interact. energy: -1.080 local terms energy: -106.768481 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -255.084010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.084010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.084010 (E_RNA) where: Base-Base interactions energy: -155.539 where: short stacking energy: -63.500 Base-Backbone interact. energy: -0.194 local terms energy: -99.351365 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -11.239 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: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -118.389923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.389923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.389923 (E_RNA) where: Base-Base interactions energy: -46.768 where: short stacking energy: -38.901 Base-Backbone interact. energy: -0.395 local terms energy: -71.226752 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: 2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -122.416427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.416427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.416427 (E_RNA) where: Base-Base interactions energy: -42.166 where: short stacking energy: -42.166 Base-Backbone interact. energy: -0.413 local terms energy: -79.836440 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -6.206 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: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -111.068454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.068454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.068454 (E_RNA) where: Base-Base interactions energy: -40.767 where: short stacking energy: -31.555 Base-Backbone interact. energy: -1.234 local terms energy: -69.067578 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: 2.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -397.085968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.085968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.085968 (E_RNA) where: Base-Base interactions energy: -261.776 where: short stacking energy: -118.179 Base-Backbone interact. energy: -0.031 local terms energy: -135.279427 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -39.219 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -382.137733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.137733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.137733 (E_RNA) where: Base-Base interactions energy: -268.163 where: short stacking energy: -121.913 Base-Backbone interact. energy: -0.591 local terms energy: -113.383734 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -391.918055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.918055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.918055 (E_RNA) where: Base-Base interactions energy: -265.362 where: short stacking energy: -124.300 Base-Backbone interact. energy: 0.549 local terms energy: -127.105294 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -37.140 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -334.277744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.277744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.277744 (E_RNA) where: Base-Base interactions energy: -225.362 where: short stacking energy: -95.238 Base-Backbone interact. energy: -0.974 local terms energy: -107.941041 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -326.467379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.467379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.467379 (E_RNA) where: Base-Base interactions energy: -220.832 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.166 local terms energy: -105.469199 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -328.458888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.458888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.458888 (E_RNA) where: Base-Base interactions energy: -220.971 where: short stacking energy: -91.762 Base-Backbone interact. energy: -1.341 local terms energy: -106.146817 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -271.261532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.261532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.261532 (E_RNA) where: Base-Base interactions energy: -169.882 where: short stacking energy: -72.080 Base-Backbone interact. energy: -1.776 local terms energy: -99.603365 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -17.647 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -126.592717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.592717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.592717 (E_RNA) where: Base-Base interactions energy: -48.600 where: short stacking energy: -44.838 Base-Backbone interact. energy: -0.268 local terms energy: -77.725129 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -12.819 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: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -110.745415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.745415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.745415 (E_RNA) where: Base-Base interactions energy: -42.463 where: short stacking energy: -25.140 Base-Backbone interact. energy: -0.062 local terms energy: -68.220008 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -1.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -104.723978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.723978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.723978 (E_RNA) where: Base-Base interactions energy: -27.148 where: short stacking energy: -27.148 Base-Backbone interact. energy: -0.073 local terms energy: -77.502623 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: 2.353 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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -394.813211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.813211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.813211 (E_RNA) where: Base-Base interactions energy: -276.448 where: short stacking energy: -120.908 Base-Backbone interact. energy: 1.834 local terms energy: -120.199187 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -393.695596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.695596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.695596 (E_RNA) where: Base-Base interactions energy: -266.782 where: short stacking energy: -126.349 Base-Backbone interact. energy: -0.030 local terms energy: -126.883467 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -38.113 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: 266 Temperature: 1.000000 Total energy: -371.665149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.665149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.665149 (E_RNA) where: Base-Base interactions energy: -255.572 where: short stacking energy: -117.737 Base-Backbone interact. energy: -0.071 local terms energy: -116.022486 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -36.545 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: 266 Temperature: 1.050000 Total energy: -348.975718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.975718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.975718 (E_RNA) where: Base-Base interactions energy: -234.265 where: short stacking energy: -90.686 Base-Backbone interact. energy: -0.244 local terms energy: -114.466901 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -316.753779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.753779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.753779 (E_RNA) where: Base-Base interactions energy: -209.866 where: short stacking energy: -89.680 Base-Backbone interact. energy: -1.914 local terms energy: -104.973742 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -313.886291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.886291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.886291 (E_RNA) where: Base-Base interactions energy: -204.444 where: short stacking energy: -82.891 Base-Backbone interact. energy: -0.431 local terms energy: -109.010854 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -262.786767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.786767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.786767 (E_RNA) where: Base-Base interactions energy: -158.765 where: short stacking energy: -62.629 Base-Backbone interact. energy: -1.481 local terms energy: -102.540401 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -126.497049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.497049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.497049 (E_RNA) where: Base-Base interactions energy: -52.357 where: short stacking energy: -48.216 Base-Backbone interact. energy: -0.171 local terms energy: -73.969293 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -17.001 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -104.017837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.017837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.017837 (E_RNA) where: Base-Base interactions energy: -46.539 where: short stacking energy: -30.147 Base-Backbone interact. energy: 0.567 local terms energy: -58.046241 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: 5.721 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: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -112.371467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.371467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.371467 (E_RNA) where: Base-Base interactions energy: -46.498 where: short stacking energy: -45.688 Base-Backbone interact. energy: 1.273 local terms energy: -67.146347 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -1.181 tors. eta vs tors. theta energy: -4.232 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: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -387.528509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.528509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.528509 (E_RNA) where: Base-Base interactions energy: -270.985 where: short stacking energy: -115.781 Base-Backbone interact. energy: -0.082 local terms energy: -116.461867 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -385.694916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.694916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.694916 (E_RNA) where: Base-Base interactions energy: -262.500 where: short stacking energy: -117.078 Base-Backbone interact. energy: -0.423 local terms energy: -122.772062 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -35.638 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: 267 Temperature: 1.000000 Total energy: -381.276011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.276011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.276011 (E_RNA) where: Base-Base interactions energy: -264.886 where: short stacking energy: -119.817 Base-Backbone interact. energy: -0.101 local terms energy: -116.288853 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -343.725556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.725556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.725556 (E_RNA) where: Base-Base interactions energy: -230.911 where: short stacking energy: -98.695 Base-Backbone interact. energy: -0.053 local terms energy: -112.762131 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -329.540090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.540090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.540090 (E_RNA) where: Base-Base interactions energy: -221.340 where: short stacking energy: -86.195 Base-Backbone interact. energy: -0.167 local terms energy: -108.033093 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -320.764471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.764471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.764471 (E_RNA) where: Base-Base interactions energy: -213.046 where: short stacking energy: -95.676 Base-Backbone interact. energy: 0.565 local terms energy: -108.283117 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -287.706138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.706138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.706138 (E_RNA) where: Base-Base interactions energy: -188.426 where: short stacking energy: -79.255 Base-Backbone interact. energy: 0.854 local terms energy: -100.134033 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -26.004 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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -129.459172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.459172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.459172 (E_RNA) where: Base-Base interactions energy: -59.030 where: short stacking energy: -50.070 Base-Backbone interact. energy: -1.420 local terms energy: -69.009658 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -100.468599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.468599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.468599 (E_RNA) where: Base-Base interactions energy: -39.996 where: short stacking energy: -22.020 Base-Backbone interact. energy: -0.571 local terms energy: -59.900933 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -8.630 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: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -111.132086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.132086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.132086 (E_RNA) where: Base-Base interactions energy: -42.201 where: short stacking energy: -16.168 Base-Backbone interact. energy: -0.132 local terms energy: -68.798541 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: 1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -394.526329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.526329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.526329 (E_RNA) where: Base-Base interactions energy: -269.308 where: short stacking energy: -121.044 Base-Backbone interact. energy: -1.876 local terms energy: -123.342507 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -36.878 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: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -382.419703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.419703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.419703 (E_RNA) where: Base-Base interactions energy: -263.231 where: short stacking energy: -112.582 Base-Backbone interact. energy: 0.124 local terms energy: -119.312488 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -347.011536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.011536 (E_RNA) where: Base-Base interactions energy: -236.851 where: short stacking energy: -88.822 Base-Backbone interact. energy: -0.434 local terms energy: -109.725809 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -24.520 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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -371.388705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.388705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388705 (E_RNA) where: Base-Base interactions energy: -254.780 where: short stacking energy: -113.950 Base-Backbone interact. energy: -0.002 local terms energy: -116.606738 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -34.277 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: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -339.665073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.665073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.665073 (E_RNA) where: Base-Base interactions energy: -235.276 where: short stacking energy: -97.024 Base-Backbone interact. energy: -0.547 local terms energy: -103.842042 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -318.542787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.542787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.542787 (E_RNA) where: Base-Base interactions energy: -212.913 where: short stacking energy: -87.157 Base-Backbone interact. energy: -1.025 local terms energy: -104.605021 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -290.963311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.963311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.963311 (E_RNA) where: Base-Base interactions energy: -198.925 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.325 local terms energy: -91.713259 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -27.292 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: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -131.058611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.058611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.058611 (E_RNA) where: Base-Base interactions energy: -64.379 where: short stacking energy: -44.934 Base-Backbone interact. energy: 1.365 local terms energy: -68.044729 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -3.344 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: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -116.652344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.652344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.652344 (E_RNA) where: Base-Base interactions energy: -40.880 where: short stacking energy: -32.010 Base-Backbone interact. energy: -0.845 local terms energy: -74.927471 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: 1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -116.218620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.218620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.218620 (E_RNA) where: Base-Base interactions energy: -45.891 where: short stacking energy: -30.632 Base-Backbone interact. energy: -0.073 local terms energy: -70.254128 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -6.598 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: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -390.161191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.161191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.161191 (E_RNA) where: Base-Base interactions energy: -268.421 where: short stacking energy: -114.670 Base-Backbone interact. energy: -2.841 local terms energy: -118.899223 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -359.116738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.116738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.116738 (E_RNA) where: Base-Base interactions energy: -245.798 where: short stacking energy: -101.508 Base-Backbone interact. energy: -0.559 local terms energy: -112.759630 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -378.007899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.007899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.007899 (E_RNA) where: Base-Base interactions energy: -255.024 where: short stacking energy: -110.766 Base-Backbone interact. energy: -0.011 local terms energy: -122.972491 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -359.351882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.351882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.351882 (E_RNA) where: Base-Base interactions energy: -257.768 where: short stacking energy: -102.419 Base-Backbone interact. energy: -0.108 local terms energy: -101.475261 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -26.767 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: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -323.235883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.235883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.235883 (E_RNA) where: Base-Base interactions energy: -215.958 where: short stacking energy: -87.432 Base-Backbone interact. energy: -0.004 local terms energy: -107.273664 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -31.103 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: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -304.636204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.636204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.636204 (E_RNA) where: Base-Base interactions energy: -208.202 where: short stacking energy: -88.673 Base-Backbone interact. energy: -0.509 local terms energy: -95.925742 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -295.128656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.128656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.128656 (E_RNA) where: Base-Base interactions energy: -200.484 where: short stacking energy: -86.860 Base-Backbone interact. energy: -0.066 local terms energy: -94.579100 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -25.372 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: 269 Temperature: 1.250000 Total energy: -138.498444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.498444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.498444 (E_RNA) where: Base-Base interactions energy: -60.378 where: short stacking energy: -40.442 Base-Backbone interact. energy: 2.385 local terms energy: -80.505631 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -8.868 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: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -123.496358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.496358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.496358 (E_RNA) where: Base-Base interactions energy: -53.237 where: short stacking energy: -44.377 Base-Backbone interact. energy: 2.731 local terms energy: -72.990151 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -11.153 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: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -107.430156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.430156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.430156 (E_RNA) where: Base-Base interactions energy: -29.845 where: short stacking energy: -23.087 Base-Backbone interact. energy: -0.421 local terms energy: -77.164326 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: 2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -384.728552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.728552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.728552 (E_RNA) where: Base-Base interactions energy: -274.297 where: short stacking energy: -119.588 Base-Backbone interact. energy: -0.072 local terms energy: -110.358902 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -362.951795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.951795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.951795 (E_RNA) where: Base-Base interactions energy: -240.408 where: short stacking energy: -95.037 Base-Backbone interact. energy: -0.438 local terms energy: -122.106382 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -375.655831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.655831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.655831 (E_RNA) where: Base-Base interactions energy: -249.622 where: short stacking energy: -110.572 Base-Backbone interact. energy: -0.905 local terms energy: -125.128502 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -362.474616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.474616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.474616 (E_RNA) where: Base-Base interactions energy: -240.820 where: short stacking energy: -105.362 Base-Backbone interact. energy: -2.133 local terms energy: -119.522147 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -341.052319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.052319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.052319 (E_RNA) where: Base-Base interactions energy: -229.967 where: short stacking energy: -95.824 Base-Backbone interact. energy: -0.050 local terms energy: -111.035494 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -293.597195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.597195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.597195 (E_RNA) where: Base-Base interactions energy: -189.037 where: short stacking energy: -87.634 Base-Backbone interact. energy: -0.272 local terms energy: -104.288051 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -26.416 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: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -322.650437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.650437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.650437 (E_RNA) where: Base-Base interactions energy: -221.682 where: short stacking energy: -88.710 Base-Backbone interact. energy: -0.074 local terms energy: -100.894905 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -26.342 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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -122.960908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.960908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.960908 (E_RNA) where: Base-Base interactions energy: -46.511 where: short stacking energy: -39.101 Base-Backbone interact. energy: -0.127 local terms energy: -76.322415 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -142.354723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.354723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.354723 (E_RNA) where: Base-Base interactions energy: -75.894 where: short stacking energy: -38.824 Base-Backbone interact. energy: -1.384 local terms energy: -65.076492 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -119.189997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.189997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.189997 (E_RNA) where: Base-Base interactions energy: -52.309 where: short stacking energy: -31.049 Base-Backbone interact. energy: 0.448 local terms energy: -67.328737 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -394.401352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.401352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.401352 (E_RNA) where: Base-Base interactions energy: -264.706 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.245 local terms energy: -129.450715 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -386.128748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.128748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.128748 (E_RNA) where: Base-Base interactions energy: -259.089 where: short stacking energy: -112.359 Base-Backbone interact. energy: 0.061 local terms energy: -127.101534 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -351.662108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.662108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.662108 (E_RNA) where: Base-Base interactions energy: -248.782 where: short stacking energy: -93.429 Base-Backbone interact. energy: -0.945 local terms energy: -101.935239 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -379.934675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.934675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.934675 (E_RNA) where: Base-Base interactions energy: -265.334 where: short stacking energy: -123.140 Base-Backbone interact. energy: -0.307 local terms energy: -114.293007 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -32.699 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -336.631366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.631366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.631366 (E_RNA) where: Base-Base interactions energy: -228.639 where: short stacking energy: -82.701 Base-Backbone interact. energy: -0.006 local terms energy: -107.986207 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -316.072748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.072748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.072748 (E_RNA) where: Base-Base interactions energy: -212.409 where: short stacking energy: -81.018 Base-Backbone interact. energy: 0.621 local terms energy: -104.285225 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -291.828646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.828646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.828646 (E_RNA) where: Base-Base interactions energy: -184.265 where: short stacking energy: -81.860 Base-Backbone interact. energy: -0.017 local terms energy: -107.547117 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -120.282759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.282759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.282759 (E_RNA) where: Base-Base interactions energy: -44.116 where: short stacking energy: -41.978 Base-Backbone interact. energy: 1.559 local terms energy: -77.725551 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -9.533 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -110.816914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.816914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.816914 (E_RNA) where: Base-Base interactions energy: -41.270 where: short stacking energy: -37.464 Base-Backbone interact. energy: 0.155 local terms energy: -69.701460 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -97.182502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.182502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.182502 (E_RNA) where: Base-Base interactions energy: -38.219 where: short stacking energy: -34.096 Base-Backbone interact. energy: -2.200 local terms energy: -56.762697 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: 2.301 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: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -392.358388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.358388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.358388 (E_RNA) where: Base-Base interactions energy: -274.542 where: short stacking energy: -120.459 Base-Backbone interact. energy: -0.051 local terms energy: -117.764625 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -36.568 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: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -384.728883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.728883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.728883 (E_RNA) where: Base-Base interactions energy: -262.501 where: short stacking energy: -120.361 Base-Backbone interact. energy: -0.021 local terms energy: -122.206454 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -365.344943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.344943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.344943 (E_RNA) where: Base-Base interactions energy: -250.978 where: short stacking energy: -104.489 Base-Backbone interact. energy: -0.655 local terms energy: -113.711662 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -333.514641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.514641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.514641 (E_RNA) where: Base-Base interactions energy: -233.652 where: short stacking energy: -77.391 Base-Backbone interact. energy: -0.700 local terms energy: -99.162461 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -327.061979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.061979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.061979 (E_RNA) where: Base-Base interactions energy: -223.764 where: short stacking energy: -85.373 Base-Backbone interact. energy: -0.150 local terms energy: -103.148583 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -317.272592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.272592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.272592 (E_RNA) where: Base-Base interactions energy: -217.232 where: short stacking energy: -90.825 Base-Backbone interact. energy: -0.426 local terms energy: -99.614048 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -24.920 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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -298.916988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.916988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.916988 (E_RNA) where: Base-Base interactions energy: -204.566 where: short stacking energy: -82.351 Base-Backbone interact. energy: -0.816 local terms energy: -93.534815 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -25.499 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: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -136.601943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.601943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.601943 (E_RNA) where: Base-Base interactions energy: -57.189 where: short stacking energy: -52.362 Base-Backbone interact. energy: -1.660 local terms energy: -77.753399 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -13.395 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: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -113.593186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.593186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.593186 (E_RNA) where: Base-Base interactions energy: -57.866 where: short stacking energy: -26.166 Base-Backbone interact. energy: -0.230 local terms energy: -55.497132 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: 4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -111.336829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.336829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.336829 (E_RNA) where: Base-Base interactions energy: -49.745 where: short stacking energy: -31.985 Base-Backbone interact. energy: -0.108 local terms energy: -61.484023 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -390.474027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.474027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.474027 (E_RNA) where: Base-Base interactions energy: -267.956 where: short stacking energy: -121.388 Base-Backbone interact. energy: -0.004 local terms energy: -122.514033 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -35.882 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -373.237513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.237513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.237513 (E_RNA) where: Base-Base interactions energy: -253.526 where: short stacking energy: -110.014 Base-Backbone interact. energy: -0.055 local terms energy: -119.656627 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -372.340437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.340437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.340437 (E_RNA) where: Base-Base interactions energy: -256.305 where: short stacking energy: -113.240 Base-Backbone interact. energy: -0.019 local terms energy: -116.017175 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -345.600897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.600897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.600897 (E_RNA) where: Base-Base interactions energy: -240.136 where: short stacking energy: -97.700 Base-Backbone interact. energy: -0.725 local terms energy: -104.739174 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -24.737 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: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -328.608424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.608424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.608424 (E_RNA) where: Base-Base interactions energy: -231.516 where: short stacking energy: -89.933 Base-Backbone interact. energy: -0.580 local terms energy: -96.512780 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -330.866454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.866454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.866454 (E_RNA) where: Base-Base interactions energy: -234.112 where: short stacking energy: -93.136 Base-Backbone interact. energy: -0.116 local terms energy: -96.638207 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -260.232874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.232874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.232874 (E_RNA) where: Base-Base interactions energy: -173.265 where: short stacking energy: -81.312 Base-Backbone interact. energy: -0.111 local terms energy: -86.856455 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -16.471 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -130.350108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.350108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.350108 (E_RNA) where: Base-Base interactions energy: -46.773 where: short stacking energy: -46.773 Base-Backbone interact. energy: -0.191 local terms energy: -83.386345 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -5.421 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: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -119.103152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.103152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.103152 (E_RNA) where: Base-Base interactions energy: -52.551 where: short stacking energy: -35.410 Base-Backbone interact. energy: -1.155 local terms energy: -65.397456 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -104.408261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.408261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.408261 (E_RNA) where: Base-Base interactions energy: -44.772 where: short stacking energy: -32.503 Base-Backbone interact. energy: 0.280 local terms energy: -59.916449 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -0.276 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: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -378.984301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.984301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.984301 (E_RNA) where: Base-Base interactions energy: -256.295 where: short stacking energy: -109.605 Base-Backbone interact. energy: -0.184 local terms energy: -122.505280 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -379.640924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.640924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.640924 (E_RNA) where: Base-Base interactions energy: -253.300 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.017 local terms energy: -126.324468 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -35.969 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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -386.813808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.813808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.813808 (E_RNA) where: Base-Base interactions energy: -262.852 where: short stacking energy: -120.050 Base-Backbone interact. energy: -0.043 local terms energy: -123.919149 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -34.395 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: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -344.084351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.084351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.084351 (E_RNA) where: Base-Base interactions energy: -229.960 where: short stacking energy: -92.127 Base-Backbone interact. energy: -0.051 local terms energy: -114.073167 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -332.309496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.309496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.309496 (E_RNA) where: Base-Base interactions energy: -225.075 where: short stacking energy: -86.269 Base-Backbone interact. energy: -0.785 local terms energy: -106.449627 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -27.578 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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -323.265626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.265626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.265626 (E_RNA) where: Base-Base interactions energy: -217.696 where: short stacking energy: -92.337 Base-Backbone interact. energy: -0.162 local terms energy: -105.407351 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -23.443 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -252.726116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.726116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.726116 (E_RNA) where: Base-Base interactions energy: -156.744 where: short stacking energy: -68.648 Base-Backbone interact. energy: 2.619 local terms energy: -98.600994 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -118.713554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.713554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.713554 (E_RNA) where: Base-Base interactions energy: -40.991 where: short stacking energy: -33.857 Base-Backbone interact. energy: -0.986 local terms energy: -76.736241 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -11.959 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: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -118.866923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.866923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.866923 (E_RNA) where: Base-Base interactions energy: -46.815 where: short stacking energy: -43.397 Base-Backbone interact. energy: -0.284 local terms energy: -71.767954 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -103.296600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.296600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.296600 (E_RNA) where: Base-Base interactions energy: -34.024 where: short stacking energy: -32.026 Base-Backbone interact. energy: 2.249 local terms energy: -71.522327 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: 0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -384.932854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.932854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.932854 (E_RNA) where: Base-Base interactions energy: -269.253 where: short stacking energy: -114.326 Base-Backbone interact. energy: -0.642 local terms energy: -115.037441 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -394.628767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.628767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.628767 (E_RNA) where: Base-Base interactions energy: -267.743 where: short stacking energy: -121.036 Base-Backbone interact. energy: -0.631 local terms energy: -126.254200 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -358.940555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.940555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.940555 (E_RNA) where: Base-Base interactions energy: -236.017 where: short stacking energy: -94.377 Base-Backbone interact. energy: 0.851 local terms energy: -123.775037 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -35.113 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -341.180870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.180870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.180870 (E_RNA) where: Base-Base interactions energy: -224.658 where: short stacking energy: -96.020 Base-Backbone interact. energy: -0.460 local terms energy: -116.062271 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -336.618831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.618831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.618831 (E_RNA) where: Base-Base interactions energy: -237.021 where: short stacking energy: -97.520 Base-Backbone interact. energy: -0.132 local terms energy: -99.465743 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -325.522535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.522535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.522535 (E_RNA) where: Base-Base interactions energy: -221.703 where: short stacking energy: -84.988 Base-Backbone interact. energy: -0.842 local terms energy: -102.977776 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -241.906408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.906408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.906408 (E_RNA) where: Base-Base interactions energy: -147.100 where: short stacking energy: -69.301 Base-Backbone interact. energy: -0.189 local terms energy: -94.617745 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -128.452181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.452181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.452181 (E_RNA) where: Base-Base interactions energy: -43.283 where: short stacking energy: -38.124 Base-Backbone interact. energy: -0.292 local terms energy: -84.878019 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -14.564 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: 275 Temperature: 1.300000 Total energy: -124.777460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.777460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.777460 (E_RNA) where: Base-Base interactions energy: -44.693 where: short stacking energy: -36.066 Base-Backbone interact. energy: -0.565 local terms energy: -79.520251 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -115.328883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.328883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.328883 (E_RNA) where: Base-Base interactions energy: -34.404 where: short stacking energy: -31.629 Base-Backbone interact. energy: -0.993 local terms energy: -79.931852 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -6.344 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: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -403.345827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.345827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.345827 (E_RNA) where: Base-Base interactions energy: -273.490 where: short stacking energy: -124.705 Base-Backbone interact. energy: -0.002 local terms energy: -129.853267 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -37.162 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -377.962129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.962129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.962129 (E_RNA) where: Base-Base interactions energy: -259.174 where: short stacking energy: -110.627 Base-Backbone interact. energy: -0.098 local terms energy: -118.690423 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -380.339165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.339165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.339165 (E_RNA) where: Base-Base interactions energy: -263.796 where: short stacking energy: -122.344 Base-Backbone interact. energy: -1.091 local terms energy: -115.452227 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -334.958944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.958944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.958944 (E_RNA) where: Base-Base interactions energy: -226.575 where: short stacking energy: -93.880 Base-Backbone interact. energy: -0.289 local terms energy: -108.095383 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -310.871852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.871852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.871852 (E_RNA) where: Base-Base interactions energy: -210.555 where: short stacking energy: -88.285 Base-Backbone interact. energy: 0.769 local terms energy: -101.086353 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -323.378985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.378985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.378985 (E_RNA) where: Base-Base interactions energy: -223.235 where: short stacking energy: -98.381 Base-Backbone interact. energy: -0.782 local terms energy: -99.362843 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -27.634 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: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -284.689122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.689122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.689122 (E_RNA) where: Base-Base interactions energy: -190.692 where: short stacking energy: -76.814 Base-Backbone interact. energy: -0.102 local terms energy: -93.895421 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -119.966123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.966123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.966123 (E_RNA) where: Base-Base interactions energy: -56.083 where: short stacking energy: -29.494 Base-Backbone interact. energy: -0.507 local terms energy: -63.376098 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: 6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -110.937382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.937382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.937382 (E_RNA) where: Base-Base interactions energy: -41.721 where: short stacking energy: -33.861 Base-Backbone interact. energy: 0.928 local terms energy: -70.144789 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: 4.522 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: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -112.438359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.438359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.438359 (E_RNA) where: Base-Base interactions energy: -48.257 where: short stacking energy: -39.019 Base-Backbone interact. energy: -0.150 local terms energy: -64.031353 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -9.064 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: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -389.876857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.876857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.876857 (E_RNA) where: Base-Base interactions energy: -270.428 where: short stacking energy: -122.741 Base-Backbone interact. energy: -0.383 local terms energy: -119.065759 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -381.802617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.802617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.802617 (E_RNA) where: Base-Base interactions energy: -264.351 where: short stacking energy: -116.940 Base-Backbone interact. energy: -0.055 local terms energy: -117.396644 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -33.523 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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -392.795058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.795058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.795058 (E_RNA) where: Base-Base interactions energy: -262.627 where: short stacking energy: -120.990 Base-Backbone interact. energy: -0.039 local terms energy: -130.129777 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -34.501 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: 277 Temperature: 1.050000 Total energy: -348.707452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.707452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.707452 (E_RNA) where: Base-Base interactions energy: -242.170 where: short stacking energy: -98.567 Base-Backbone interact. energy: -0.037 local terms energy: -106.500643 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -31.272 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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -320.576574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.576574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.576574 (E_RNA) where: Base-Base interactions energy: -222.085 where: short stacking energy: -84.545 Base-Backbone interact. energy: -0.626 local terms energy: -97.866009 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -323.164285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.164285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.164285 (E_RNA) where: Base-Base interactions energy: -222.983 where: short stacking energy: -96.975 Base-Backbone interact. energy: -0.406 local terms energy: -99.775213 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -25.560 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: 277 Temperature: 1.200000 Total energy: -284.925822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.925822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.925822 (E_RNA) where: Base-Base interactions energy: -190.612 where: short stacking energy: -68.520 Base-Backbone interact. energy: -0.858 local terms energy: -93.456135 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -16.238 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: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -144.197710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.197710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.197710 (E_RNA) where: Base-Base interactions energy: -55.491 where: short stacking energy: -43.712 Base-Backbone interact. energy: -0.487 local terms energy: -88.219996 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -125.224234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.224234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.224234 (E_RNA) where: Base-Base interactions energy: -48.691 where: short stacking energy: -44.167 Base-Backbone interact. energy: -0.196 local terms energy: -76.336907 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -8.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -114.838351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.838351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.838351 (E_RNA) where: Base-Base interactions energy: -46.416 where: short stacking energy: -45.957 Base-Backbone interact. energy: -0.101 local terms energy: -68.321516 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -3.275 tors. eta vs tors. theta energy: -2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -400.478108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.478108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.478108 (E_RNA) where: Base-Base interactions energy: -269.798 where: short stacking energy: -123.194 Base-Backbone interact. energy: -0.329 local terms energy: -130.351469 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -388.892175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.892175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.892175 (E_RNA) where: Base-Base interactions energy: -259.716 where: short stacking energy: -120.329 Base-Backbone interact. energy: -0.332 local terms energy: -128.844469 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -373.295443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.295443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.295443 (E_RNA) where: Base-Base interactions energy: -255.711 where: short stacking energy: -104.285 Base-Backbone interact. energy: -0.131 local terms energy: -117.454272 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -376.772619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.772619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.772619 (E_RNA) where: Base-Base interactions energy: -254.294 where: short stacking energy: -117.866 Base-Backbone interact. energy: -0.244 local terms energy: -122.235035 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -330.747513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.747513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.747513 (E_RNA) where: Base-Base interactions energy: -216.330 where: short stacking energy: -88.677 Base-Backbone interact. energy: -0.204 local terms energy: -114.213464 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -295.326156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.326156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.326156 (E_RNA) where: Base-Base interactions energy: -191.869 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.138 local terms energy: -103.318524 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -288.159578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.159578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.159578 (E_RNA) where: Base-Base interactions energy: -188.700 where: short stacking energy: -82.487 Base-Backbone interact. energy: -0.117 local terms energy: -99.342465 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -22.277 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: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -113.702160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.702160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.702160 (E_RNA) where: Base-Base interactions energy: -30.552 where: short stacking energy: -28.145 Base-Backbone interact. energy: -0.900 local terms energy: -82.250437 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -109.496497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.496497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.496497 (E_RNA) where: Base-Base interactions energy: -36.211 where: short stacking energy: -32.814 Base-Backbone interact. energy: -0.893 local terms energy: -72.392162 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: 0.826 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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -114.402315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.402315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.402315 (E_RNA) where: Base-Base interactions energy: -45.444 where: short stacking energy: -34.246 Base-Backbone interact. energy: -1.497 local terms energy: -67.461078 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -8.376 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -7.292 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: 279 Temperature: 0.900000 Total energy: -390.180318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.180318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.180318 (E_RNA) where: Base-Base interactions energy: -261.177 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.002 local terms energy: -129.001482 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -385.232968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.232968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.232968 (E_RNA) where: Base-Base interactions energy: -262.101 where: short stacking energy: -118.306 Base-Backbone interact. energy: -0.000 local terms energy: -123.131568 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -359.348067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.348067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.348067 (E_RNA) where: Base-Base interactions energy: -244.385 where: short stacking energy: -100.010 Base-Backbone interact. energy: -0.086 local terms energy: -114.876991 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -369.495587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.495587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.495587 (E_RNA) where: Base-Base interactions energy: -255.632 where: short stacking energy: -119.282 Base-Backbone interact. energy: -0.007 local terms energy: -113.856876 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -29.306 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: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -330.288448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.288448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.288448 (E_RNA) where: Base-Base interactions energy: -226.746 where: short stacking energy: -91.830 Base-Backbone interact. energy: -0.155 local terms energy: -103.387276 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -298.711933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.711933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.711933 (E_RNA) where: Base-Base interactions energy: -193.121 where: short stacking energy: -77.645 Base-Backbone interact. energy: -0.040 local terms energy: -105.551001 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -28.127 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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -262.404758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.404758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.404758 (E_RNA) where: Base-Base interactions energy: -167.101 where: short stacking energy: -59.950 Base-Backbone interact. energy: -0.810 local terms energy: -94.493969 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -119.928383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.928383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.928383 (E_RNA) where: Base-Base interactions energy: -56.292 where: short stacking energy: -44.254 Base-Backbone interact. energy: -0.170 local terms energy: -63.466878 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -120.060617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.060617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.060617 (E_RNA) where: Base-Base interactions energy: -53.394 where: short stacking energy: -48.514 Base-Backbone interact. energy: -0.199 local terms energy: -66.468036 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -116.094156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.094156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.094156 (E_RNA) where: Base-Base interactions energy: -45.027 where: short stacking energy: -45.027 Base-Backbone interact. energy: -0.258 local terms energy: -70.809350 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -392.513807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.513807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.513807 (E_RNA) where: Base-Base interactions energy: -268.824 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.001 local terms energy: -123.688459 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -386.964824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.964824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.964824 (E_RNA) where: Base-Base interactions energy: -258.491 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.890 local terms energy: -127.583284 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -378.542291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.542291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.542291 (E_RNA) where: Base-Base interactions energy: -262.266 where: short stacking energy: -122.219 Base-Backbone interact. energy: -0.336 local terms energy: -115.939939 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -349.371719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.371719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.371719 (E_RNA) where: Base-Base interactions energy: -239.398 where: short stacking energy: -97.781 Base-Backbone interact. energy: -0.344 local terms energy: -109.630098 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -303.632618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.632618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.632618 (E_RNA) where: Base-Base interactions energy: -192.714 where: short stacking energy: -90.069 Base-Backbone interact. energy: -0.017 local terms energy: -110.901073 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -301.433754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.433754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.433754 (E_RNA) where: Base-Base interactions energy: -194.788 where: short stacking energy: -74.866 Base-Backbone interact. energy: -0.073 local terms energy: -106.572374 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -21.233 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: 280 Temperature: 1.200000 Total energy: -277.913045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.913045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.913045 (E_RNA) where: Base-Base interactions energy: -177.158 where: short stacking energy: -78.198 Base-Backbone interact. energy: -1.004 local terms energy: -99.750897 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -124.289415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.289415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.289415 (E_RNA) where: Base-Base interactions energy: -52.215 where: short stacking energy: -52.021 Base-Backbone interact. energy: -0.246 local terms energy: -71.828601 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -6.893 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: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -115.870130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.870130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.870130 (E_RNA) where: Base-Base interactions energy: -37.336 where: short stacking energy: -38.695 Base-Backbone interact. energy: -0.075 local terms energy: -78.458858 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -8.834 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: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -107.121219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.121219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.121219 (E_RNA) where: Base-Base interactions energy: -35.666 where: short stacking energy: -32.430 Base-Backbone interact. energy: -0.316 local terms energy: -71.139457 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -2.961 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: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -393.722660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.722660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.722660 (E_RNA) where: Base-Base interactions energy: -267.751 where: short stacking energy: -123.507 Base-Backbone interact. energy: -0.012 local terms energy: -125.959725 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -392.664686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.664686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.664686 (E_RNA) where: Base-Base interactions energy: -263.863 where: short stacking energy: -121.991 Base-Backbone interact. energy: -0.281 local terms energy: -128.521254 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -375.725869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.725869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.725869 (E_RNA) where: Base-Base interactions energy: -249.362 where: short stacking energy: -110.272 Base-Backbone interact. energy: -0.610 local terms energy: -125.753955 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -350.105324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.105324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.105324 (E_RNA) where: Base-Base interactions energy: -244.343 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.012 local terms energy: -105.750880 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -307.390098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.390098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.390098 (E_RNA) where: Base-Base interactions energy: -206.472 where: short stacking energy: -88.587 Base-Backbone interact. energy: -0.111 local terms energy: -100.807308 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -24.847 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: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -314.738728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.738728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.738728 (E_RNA) where: Base-Base interactions energy: -217.484 where: short stacking energy: -95.033 Base-Backbone interact. energy: -0.055 local terms energy: -97.199810 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -30.004 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: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -255.848627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.848627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.848627 (E_RNA) where: Base-Base interactions energy: -174.817 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.420 local terms energy: -80.611002 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -129.503769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.503769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.503769 (E_RNA) where: Base-Base interactions energy: -56.793 where: short stacking energy: -35.714 Base-Backbone interact. energy: -0.356 local terms energy: -72.355617 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -126.278828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.278828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.278828 (E_RNA) where: Base-Base interactions energy: -51.671 where: short stacking energy: -51.671 Base-Backbone interact. energy: -0.089 local terms energy: -74.518286 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -113.189308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.189308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.189308 (E_RNA) where: Base-Base interactions energy: -41.330 where: short stacking energy: -29.452 Base-Backbone interact. energy: -0.200 local terms energy: -71.658967 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: 0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -393.128217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.128217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.128217 (E_RNA) where: Base-Base interactions energy: -275.209 where: short stacking energy: -127.771 Base-Backbone interact. energy: -0.578 local terms energy: -117.340798 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -389.424546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.424546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.424546 (E_RNA) where: Base-Base interactions energy: -267.864 where: short stacking energy: -118.792 Base-Backbone interact. energy: -0.486 local terms energy: -121.074481 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -377.214632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.214632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.214632 (E_RNA) where: Base-Base interactions energy: -250.204 where: short stacking energy: -107.770 Base-Backbone interact. energy: -0.009 local terms energy: -127.002311 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -339.622434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.622434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.622434 (E_RNA) where: Base-Base interactions energy: -227.801 where: short stacking energy: -94.485 Base-Backbone interact. energy: -0.359 local terms energy: -111.462484 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -29.649 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: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -311.685430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.685430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.685430 (E_RNA) where: Base-Base interactions energy: -210.544 where: short stacking energy: -85.088 Base-Backbone interact. energy: -0.541 local terms energy: -100.599990 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -320.322047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.322047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.322047 (E_RNA) where: Base-Base interactions energy: -223.344 where: short stacking energy: -84.724 Base-Backbone interact. energy: -0.616 local terms energy: -96.361574 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -253.968255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.968255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.968255 (E_RNA) where: Base-Base interactions energy: -156.824 where: short stacking energy: -72.578 Base-Backbone interact. energy: -0.692 local terms energy: -96.451853 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -115.935859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.935859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.935859 (E_RNA) where: Base-Base interactions energy: -46.782 where: short stacking energy: -34.189 Base-Backbone interact. energy: -0.431 local terms energy: -68.723256 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -107.059853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.059853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.059853 (E_RNA) where: Base-Base interactions energy: -38.771 where: short stacking energy: -35.509 Base-Backbone interact. energy: -0.225 local terms energy: -68.063614 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -125.473027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.473027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.473027 (E_RNA) where: Base-Base interactions energy: -50.917 where: short stacking energy: -35.608 Base-Backbone interact. energy: 2.820 local terms energy: -77.375946 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -4.149 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: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -392.847474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.847474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.847474 (E_RNA) where: Base-Base interactions energy: -262.085 where: short stacking energy: -124.758 Base-Backbone interact. energy: -0.550 local terms energy: -130.212512 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -390.376958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.376958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.376958 (E_RNA) where: Base-Base interactions energy: -262.511 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.346 local terms energy: -127.519827 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -366.589580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.589580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.589580 (E_RNA) where: Base-Base interactions energy: -252.891 where: short stacking energy: -113.557 Base-Backbone interact. energy: 0.209 local terms energy: -113.907272 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -322.186694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.186694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.186694 (E_RNA) where: Base-Base interactions energy: -217.478 where: short stacking energy: -94.559 Base-Backbone interact. energy: -0.229 local terms energy: -104.479985 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -328.882517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.882517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.882517 (E_RNA) where: Base-Base interactions energy: -231.015 where: short stacking energy: -93.672 Base-Backbone interact. energy: -0.503 local terms energy: -97.364165 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -318.148508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.148508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.148508 (E_RNA) where: Base-Base interactions energy: -214.493 where: short stacking energy: -96.162 Base-Backbone interact. energy: -0.091 local terms energy: -103.563701 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -276.682466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.682466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.682466 (E_RNA) where: Base-Base interactions energy: -184.143 where: short stacking energy: -80.618 Base-Backbone interact. energy: -0.218 local terms energy: -92.321815 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -23.309 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: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -126.881506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.881506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.881506 (E_RNA) where: Base-Base interactions energy: -54.995 where: short stacking energy: -54.995 Base-Backbone interact. energy: -0.506 local terms energy: -71.380871 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -121.653605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.653605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.653605 (E_RNA) where: Base-Base interactions energy: -42.469 where: short stacking energy: -43.069 Base-Backbone interact. energy: 0.188 local terms energy: -79.372299 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -111.413079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.413079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.413079 (E_RNA) where: Base-Base interactions energy: -39.133 where: short stacking energy: -36.608 Base-Backbone interact. energy: -0.386 local terms energy: -71.893457 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -385.454588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.454588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.454588 (E_RNA) where: Base-Base interactions energy: -263.157 where: short stacking energy: -119.698 Base-Backbone interact. energy: -0.002 local terms energy: -122.295312 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -389.851679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.851679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.851679 (E_RNA) where: Base-Base interactions energy: -261.425 where: short stacking energy: -115.463 Base-Backbone interact. energy: -0.001 local terms energy: -128.425384 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -377.150677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.150677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.150677 (E_RNA) where: Base-Base interactions energy: -254.665 where: short stacking energy: -114.260 Base-Backbone interact. energy: -0.564 local terms energy: -121.921829 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -306.379633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.379633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.379633 (E_RNA) where: Base-Base interactions energy: -212.895 where: short stacking energy: -88.724 Base-Backbone interact. energy: -0.525 local terms energy: -92.959969 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -328.201247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.201247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.201247 (E_RNA) where: Base-Base interactions energy: -229.639 where: short stacking energy: -92.098 Base-Backbone interact. energy: -1.691 local terms energy: -96.871701 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -27.468 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -312.555022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.555022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.555022 (E_RNA) where: Base-Base interactions energy: -214.777 where: short stacking energy: -80.745 Base-Backbone interact. energy: -0.557 local terms energy: -97.221763 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -21.269 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -273.269543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.269543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.269543 (E_RNA) where: Base-Base interactions energy: -181.673 where: short stacking energy: -76.052 Base-Backbone interact. energy: 1.121 local terms energy: -92.717242 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -126.904305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.904305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.904305 (E_RNA) where: Base-Base interactions energy: -58.624 where: short stacking energy: -32.995 Base-Backbone interact. energy: -0.651 local terms energy: -67.628634 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: 1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -117.751766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.751766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.751766 (E_RNA) where: Base-Base interactions energy: -41.864 where: short stacking energy: -41.864 Base-Backbone interact. energy: 2.295 local terms energy: -78.183568 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -108.977259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.977259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.977259 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -36.772 Base-Backbone interact. energy: -0.657 local terms energy: -68.894732 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -1.705 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: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -403.425779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.425779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.425779 (E_RNA) where: Base-Base interactions energy: -284.914 where: short stacking energy: -126.407 Base-Backbone interact. energy: -0.094 local terms energy: -118.417520 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -386.534004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.534004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.534004 (E_RNA) where: Base-Base interactions energy: -270.899 where: short stacking energy: -120.128 Base-Backbone interact. energy: -0.447 local terms energy: -115.188088 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -32.403 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -367.958891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.958891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.958891 (E_RNA) where: Base-Base interactions energy: -251.502 where: short stacking energy: -107.330 Base-Backbone interact. energy: -0.012 local terms energy: -116.445472 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -33.127 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: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -313.280618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.280618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.280618 (E_RNA) where: Base-Base interactions energy: -208.150 where: short stacking energy: -95.241 Base-Backbone interact. energy: 0.487 local terms energy: -105.617478 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -22.915 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: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -325.796091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.796091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.796091 (E_RNA) where: Base-Base interactions energy: -219.186 where: short stacking energy: -90.035 Base-Backbone interact. energy: -1.307 local terms energy: -105.302249 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -24.653 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -311.152292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.152292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.152292 (E_RNA) where: Base-Base interactions energy: -208.849 where: short stacking energy: -86.770 Base-Backbone interact. energy: -0.086 local terms energy: -102.217315 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -242.446484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.446484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.446484 (E_RNA) where: Base-Base interactions energy: -160.736 where: short stacking energy: -75.911 Base-Backbone interact. energy: -0.298 local terms energy: -81.412155 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -121.103199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.103199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.103199 (E_RNA) where: Base-Base interactions energy: -35.096 where: short stacking energy: -27.994 Base-Backbone interact. energy: -0.284 local terms energy: -85.723386 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -18.406 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: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -134.590928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.590928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.590928 (E_RNA) where: Base-Base interactions energy: -59.329 where: short stacking energy: -38.774 Base-Backbone interact. energy: -0.933 local terms energy: -74.329182 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -120.214063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.214063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.214063 (E_RNA) where: Base-Base interactions energy: -43.934 where: short stacking energy: -37.031 Base-Backbone interact. energy: -0.250 local terms energy: -76.029898 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -388.863041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.863041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.863041 (E_RNA) where: Base-Base interactions energy: -266.525 where: short stacking energy: -117.772 Base-Backbone interact. energy: -0.280 local terms energy: -122.058034 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -389.908130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.908130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.908130 (E_RNA) where: Base-Base interactions energy: -270.915 where: short stacking energy: -118.847 Base-Backbone interact. energy: -0.026 local terms energy: -118.966694 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -381.350376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.350376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.350376 (E_RNA) where: Base-Base interactions energy: -261.105 where: short stacking energy: -114.742 Base-Backbone interact. energy: -0.001 local terms energy: -120.244876 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -36.284 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -343.425309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.425309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.425309 (E_RNA) where: Base-Base interactions energy: -233.868 where: short stacking energy: -95.016 Base-Backbone interact. energy: -0.576 local terms energy: -108.981013 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -325.024049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.024049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.024049 (E_RNA) where: Base-Base interactions energy: -229.030 where: short stacking energy: -91.073 Base-Backbone interact. energy: -0.073 local terms energy: -95.921765 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -331.873516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.873516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.873516 (E_RNA) where: Base-Base interactions energy: -216.161 where: short stacking energy: -87.647 Base-Backbone interact. energy: -0.114 local terms energy: -115.598351 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -28.263 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: 286 Temperature: 1.200000 Total energy: -283.659200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.659200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.659200 (E_RNA) where: Base-Base interactions energy: -187.661 where: short stacking energy: -80.665 Base-Backbone interact. energy: -0.764 local terms energy: -95.234134 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -125.150952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.150952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.150952 (E_RNA) where: Base-Base interactions energy: -45.528 where: short stacking energy: -37.350 Base-Backbone interact. energy: -1.138 local terms energy: -78.484813 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -10.485 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: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -109.449677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.449677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.449677 (E_RNA) where: Base-Base interactions energy: -39.005 where: short stacking energy: -34.867 Base-Backbone interact. energy: -0.092 local terms energy: -70.352188 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -103.070700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.070700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.070700 (E_RNA) where: Base-Base interactions energy: -35.439 where: short stacking energy: -32.920 Base-Backbone interact. energy: 0.142 local terms energy: -67.773248 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -388.741442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.741442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.741442 (E_RNA) where: Base-Base interactions energy: -269.397 where: short stacking energy: -121.264 Base-Backbone interact. energy: -0.103 local terms energy: -119.241680 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -380.859802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.859802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.859802 (E_RNA) where: Base-Base interactions energy: -262.165 where: short stacking energy: -110.601 Base-Backbone interact. energy: 1.177 local terms energy: -119.871640 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -32.290 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: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -373.800182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.800182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.800182 (E_RNA) where: Base-Base interactions energy: -253.858 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.457 local terms energy: -119.485402 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -35.347 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -347.333832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.333832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.333832 (E_RNA) where: Base-Base interactions energy: -230.344 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.019 local terms energy: -116.970900 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -32.986 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: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -336.749155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.749155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.749155 (E_RNA) where: Base-Base interactions energy: -229.879 where: short stacking energy: -97.299 Base-Backbone interact. energy: -0.593 local terms energy: -106.277783 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -31.898 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: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -326.276200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.276200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.276200 (E_RNA) where: Base-Base interactions energy: -221.198 where: short stacking energy: -92.230 Base-Backbone interact. energy: -0.233 local terms energy: -104.845743 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -283.651609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.651609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.651609 (E_RNA) where: Base-Base interactions energy: -179.727 where: short stacking energy: -78.693 Base-Backbone interact. energy: -0.366 local terms energy: -103.559390 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -20.862 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: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -130.952352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.952352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.952352 (E_RNA) where: Base-Base interactions energy: -46.963 where: short stacking energy: -42.267 Base-Backbone interact. energy: -0.201 local terms energy: -83.788211 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -131.782075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.782075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.782075 (E_RNA) where: Base-Base interactions energy: -60.603 where: short stacking energy: -38.451 Base-Backbone interact. energy: -0.200 local terms energy: -70.978643 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: 1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -122.566861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.566861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.566861 (E_RNA) where: Base-Base interactions energy: -47.249 where: short stacking energy: -35.643 Base-Backbone interact. energy: 1.780 local terms energy: -77.098450 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -389.929974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.929974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.929974 (E_RNA) where: Base-Base interactions energy: -272.343 where: short stacking energy: -121.652 Base-Backbone interact. energy: -0.042 local terms energy: -117.545138 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -385.839810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.839810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.839810 (E_RNA) where: Base-Base interactions energy: -264.358 where: short stacking energy: -115.527 Base-Backbone interact. energy: -0.635 local terms energy: -120.846185 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -383.394586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.394586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.394586 (E_RNA) where: Base-Base interactions energy: -256.680 where: short stacking energy: -115.749 Base-Backbone interact. energy: -0.242 local terms energy: -126.472326 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -343.493071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.493071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.493071 (E_RNA) where: Base-Base interactions energy: -239.074 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.336 local terms energy: -104.082531 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -321.834742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.834742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.834742 (E_RNA) where: Base-Base interactions energy: -214.887 where: short stacking energy: -86.970 Base-Backbone interact. energy: -0.723 local terms energy: -106.224760 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -319.004034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.004034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.004034 (E_RNA) where: Base-Base interactions energy: -223.260 where: short stacking energy: -92.375 Base-Backbone interact. energy: 0.135 local terms energy: -95.878854 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -24.377 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: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -122.522500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.522500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.522500 (E_RNA) where: Base-Base interactions energy: -48.551 where: short stacking energy: -46.927 Base-Backbone interact. energy: -0.231 local terms energy: -73.741035 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -268.481509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.481509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.481509 (E_RNA) where: Base-Base interactions energy: -176.538 where: short stacking energy: -79.278 Base-Backbone interact. energy: 2.694 local terms energy: -94.636715 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -23.481 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: 288 Temperature: 1.300000 Total energy: -107.102056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.102056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.102056 (E_RNA) where: Base-Base interactions energy: -43.310 where: short stacking energy: -33.125 Base-Backbone interact. energy: -0.239 local terms energy: -63.552257 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: 1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -114.613496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.613496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.613496 (E_RNA) where: Base-Base interactions energy: -46.563 where: short stacking energy: -31.265 Base-Backbone interact. energy: -0.064 local terms energy: -67.986890 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: 0.033 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: 289 Temperature: 0.900000 Total energy: -384.259508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.259508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.259508 (E_RNA) where: Base-Base interactions energy: -262.568 where: short stacking energy: -119.345 Base-Backbone interact. energy: -0.077 local terms energy: -121.613811 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -383.248537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.248537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.248537 (E_RNA) where: Base-Base interactions energy: -251.010 where: short stacking energy: -114.363 Base-Backbone interact. energy: -0.561 local terms energy: -131.677458 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -378.982231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.982231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.982231 (E_RNA) where: Base-Base interactions energy: -253.768 where: short stacking energy: -111.325 Base-Backbone interact. energy: -0.627 local terms energy: -124.586964 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -341.125546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.125546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.125546 (E_RNA) where: Base-Base interactions energy: -225.785 where: short stacking energy: -95.722 Base-Backbone interact. energy: -0.314 local terms energy: -115.026749 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -334.552231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.552231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.552231 (E_RNA) where: Base-Base interactions energy: -235.552 where: short stacking energy: -101.902 Base-Backbone interact. energy: -0.348 local terms energy: -98.651880 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -30.071 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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -333.185079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.185079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.185079 (E_RNA) where: Base-Base interactions energy: -227.487 where: short stacking energy: -103.182 Base-Backbone interact. energy: -1.797 local terms energy: -103.900683 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -140.954765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.954765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.954765 (E_RNA) where: Base-Base interactions energy: -55.527 where: short stacking energy: -45.755 Base-Backbone interact. energy: -0.348 local terms energy: -85.078968 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -7.892 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -289.534545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.534545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.534545 (E_RNA) where: Base-Base interactions energy: -192.858 where: short stacking energy: -80.193 Base-Backbone interact. energy: -0.449 local terms energy: -96.227524 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -106.797329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.797329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.797329 (E_RNA) where: Base-Base interactions energy: -36.445 where: short stacking energy: -34.768 Base-Backbone interact. energy: 0.188 local terms energy: -70.540588 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -99.457220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.457220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.457220 (E_RNA) where: Base-Base interactions energy: -38.000 where: short stacking energy: -34.946 Base-Backbone interact. energy: 4.778 local terms energy: -66.235349 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -393.431946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.431946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.431946 (E_RNA) where: Base-Base interactions energy: -264.519 where: short stacking energy: -119.866 Base-Backbone interact. energy: -0.001 local terms energy: -128.911753 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -371.991201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.991201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.991201 (E_RNA) where: Base-Base interactions energy: -258.527 where: short stacking energy: -114.493 Base-Backbone interact. energy: 0.021 local terms energy: -113.485719 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -359.680666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.680666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.680666 (E_RNA) where: Base-Base interactions energy: -239.820 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.258 local terms energy: -119.602192 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -362.757739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.757739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.757739 (E_RNA) where: Base-Base interactions energy: -249.861 where: short stacking energy: -116.108 Base-Backbone interact. energy: -2.203 local terms energy: -110.694084 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -334.398063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.398063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.398063 (E_RNA) where: Base-Base interactions energy: -225.126 where: short stacking energy: -99.162 Base-Backbone interact. energy: -0.044 local terms energy: -109.227575 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -337.995888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.995888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.995888 (E_RNA) where: Base-Base interactions energy: -226.116 where: short stacking energy: -101.649 Base-Backbone interact. energy: -0.696 local terms energy: -111.183551 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -281.472303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.472303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.472303 (E_RNA) where: Base-Base interactions energy: -177.349 where: short stacking energy: -74.765 Base-Backbone interact. energy: -0.665 local terms energy: -103.458302 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -119.282434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.282434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.282434 (E_RNA) where: Base-Base interactions energy: -45.800 where: short stacking energy: -37.112 Base-Backbone interact. energy: -0.193 local terms energy: -73.289838 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -3.034 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -111.487174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.487174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.487174 (E_RNA) where: Base-Base interactions energy: -39.312 where: short stacking energy: -28.404 Base-Backbone interact. energy: -0.259 local terms energy: -71.916051 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -1.306 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -104.215960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.215960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.215960 (E_RNA) where: Base-Base interactions energy: -46.223 where: short stacking energy: -39.016 Base-Backbone interact. energy: -0.121 local terms energy: -57.871836 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -7.369 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -390.966222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.966222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.966222 (E_RNA) where: Base-Base interactions energy: -262.682 where: short stacking energy: -120.543 Base-Backbone interact. energy: -0.606 local terms energy: -127.677806 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -38.955 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: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -357.374166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.374166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.374166 (E_RNA) where: Base-Base interactions energy: -234.343 where: short stacking energy: -92.321 Base-Backbone interact. energy: -0.181 local terms energy: -122.850055 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -373.971139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.971139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.971139 (E_RNA) where: Base-Base interactions energy: -259.457 where: short stacking energy: -117.649 Base-Backbone interact. energy: -0.003 local terms energy: -114.510929 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -358.782515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.782515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.782515 (E_RNA) where: Base-Base interactions energy: -242.309 where: short stacking energy: -106.414 Base-Backbone interact. energy: -0.013 local terms energy: -116.460790 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -332.560860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.560860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.560860 (E_RNA) where: Base-Base interactions energy: -224.999 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.100 local terms energy: -107.461703 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -28.696 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -313.749447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.749447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.749447 (E_RNA) where: Base-Base interactions energy: -212.243 where: short stacking energy: -81.433 Base-Backbone interact. energy: 0.687 local terms energy: -102.193487 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -277.035668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.035668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.035668 (E_RNA) where: Base-Base interactions energy: -180.272 where: short stacking energy: -72.969 Base-Backbone interact. energy: -0.041 local terms energy: -96.722022 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -17.031 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: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -135.279388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.279388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.279388 (E_RNA) where: Base-Base interactions energy: -61.250 where: short stacking energy: -54.878 Base-Backbone interact. energy: 0.653 local terms energy: -74.682817 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -11.055 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: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -140.615438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.615438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.615438 (E_RNA) where: Base-Base interactions energy: -53.386 where: short stacking energy: -36.905 Base-Backbone interact. energy: -0.537 local terms energy: -86.692748 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -108.898585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.898585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.898585 (E_RNA) where: Base-Base interactions energy: -38.730 where: short stacking energy: -38.730 Base-Backbone interact. energy: -0.241 local terms energy: -69.927760 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -395.855777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.855777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.855777 (E_RNA) where: Base-Base interactions energy: -273.457 where: short stacking energy: -124.580 Base-Backbone interact. energy: -0.002 local terms energy: -122.397502 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -32.167 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -364.065304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.065304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.065304 (E_RNA) where: Base-Base interactions energy: -251.601 where: short stacking energy: -101.418 Base-Backbone interact. energy: -0.396 local terms energy: -112.068609 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -376.145881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.145881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.145881 (E_RNA) where: Base-Base interactions energy: -255.070 where: short stacking energy: -114.532 Base-Backbone interact. energy: 0.521 local terms energy: -121.596149 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -370.315071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.315071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.315071 (E_RNA) where: Base-Base interactions energy: -248.123 where: short stacking energy: -117.778 Base-Backbone interact. energy: -0.335 local terms energy: -121.857840 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -336.277369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.277369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.277369 (E_RNA) where: Base-Base interactions energy: -226.288 where: short stacking energy: -81.557 Base-Backbone interact. energy: -1.311 local terms energy: -108.678421 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -325.999463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.999463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.999463 (E_RNA) where: Base-Base interactions energy: -212.299 where: short stacking energy: -89.921 Base-Backbone interact. energy: -0.114 local terms energy: -113.586403 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -25.641 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -284.207295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.207295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.207295 (E_RNA) where: Base-Base interactions energy: -196.398 where: short stacking energy: -91.871 Base-Backbone interact. energy: -0.798 local terms energy: -87.011510 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -22.657 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -119.102191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.102191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.102191 (E_RNA) where: Base-Base interactions energy: -46.342 where: short stacking energy: -40.933 Base-Backbone interact. energy: 2.218 local terms energy: -74.978057 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: 0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -116.481573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.481573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.481573 (E_RNA) where: Base-Base interactions energy: -41.905 where: short stacking energy: -35.134 Base-Backbone interact. energy: 0.515 local terms energy: -75.091438 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -119.466220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.466220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.466220 (E_RNA) where: Base-Base interactions energy: -45.863 where: short stacking energy: -34.278 Base-Backbone interact. energy: -1.235 local terms energy: -72.368103 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -400.726008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.726008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.726008 (E_RNA) where: Base-Base interactions energy: -271.280 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.003 local terms energy: -129.443682 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -387.392073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.392073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.392073 (E_RNA) where: Base-Base interactions energy: -264.344 where: short stacking energy: -118.779 Base-Backbone interact. energy: -0.979 local terms energy: -122.068371 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -34.891 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: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -353.066245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.066245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.066245 (E_RNA) where: Base-Base interactions energy: -249.331 where: short stacking energy: -96.349 Base-Backbone interact. energy: -0.122 local terms energy: -103.612971 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -338.455981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.455981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.455981 (E_RNA) where: Base-Base interactions energy: -229.886 where: short stacking energy: -89.601 Base-Backbone interact. energy: -0.257 local terms energy: -108.312214 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -366.596128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.596128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.596128 (E_RNA) where: Base-Base interactions energy: -254.117 where: short stacking energy: -110.594 Base-Backbone interact. energy: -0.281 local terms energy: -112.197586 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -325.642878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.642878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.642878 (E_RNA) where: Base-Base interactions energy: -234.022 where: short stacking energy: -90.764 Base-Backbone interact. energy: 2.232 local terms energy: -93.851984 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -279.718873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.718873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.718873 (E_RNA) where: Base-Base interactions energy: -178.042 where: short stacking energy: -77.844 Base-Backbone interact. energy: 0.431 local terms energy: -102.107880 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -23.658 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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -123.332889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.332889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.332889 (E_RNA) where: Base-Base interactions energy: -41.858 where: short stacking energy: -40.752 Base-Backbone interact. energy: -0.306 local terms energy: -81.169295 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -122.175065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.175065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.175065 (E_RNA) where: Base-Base interactions energy: -45.123 where: short stacking energy: -32.140 Base-Backbone interact. energy: -0.313 local terms energy: -76.738458 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -106.812951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.812951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.812951 (E_RNA) where: Base-Base interactions energy: -33.631 where: short stacking energy: -27.554 Base-Backbone interact. energy: -0.298 local terms energy: -72.883787 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -394.010616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.010616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.010616 (E_RNA) where: Base-Base interactions energy: -269.799 where: short stacking energy: -121.132 Base-Backbone interact. energy: -0.609 local terms energy: -123.602713 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -390.198971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.198971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.198971 (E_RNA) where: Base-Base interactions energy: -267.862 where: short stacking energy: -124.725 Base-Backbone interact. energy: -0.672 local terms energy: -121.664326 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -351.583255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.583255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.583255 (E_RNA) where: Base-Base interactions energy: -248.345 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.070 local terms energy: -103.168436 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -25.589 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: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -349.895621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.895621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.895621 (E_RNA) where: Base-Base interactions energy: -238.712 where: short stacking energy: -94.104 Base-Backbone interact. energy: 0.087 local terms energy: -111.270560 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -363.241986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.241986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.241986 (E_RNA) where: Base-Base interactions energy: -242.820 where: short stacking energy: -115.607 Base-Backbone interact. energy: -0.003 local terms energy: -120.418563 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -329.273071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.273071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.273071 (E_RNA) where: Base-Base interactions energy: -223.876 where: short stacking energy: -86.344 Base-Backbone interact. energy: -0.338 local terms energy: -105.058623 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -25.637 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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -299.251580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.251580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.251580 (E_RNA) where: Base-Base interactions energy: -186.183 where: short stacking energy: -87.617 Base-Backbone interact. energy: -1.509 local terms energy: -111.560437 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -124.687520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.687520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.687520 (E_RNA) where: Base-Base interactions energy: -49.557 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.165 local terms energy: -74.965949 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -108.265652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.265652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.265652 (E_RNA) where: Base-Base interactions energy: -39.507 where: short stacking energy: -26.798 Base-Backbone interact. energy: 0.188 local terms energy: -68.946945 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -12.130 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: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -114.417968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.417968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.417968 (E_RNA) where: Base-Base interactions energy: -41.251 where: short stacking energy: -17.052 Base-Backbone interact. energy: -0.330 local terms energy: -72.837830 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: 5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -399.572520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.572520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.572520 (E_RNA) where: Base-Base interactions energy: -276.120 where: short stacking energy: -123.169 Base-Backbone interact. energy: -0.295 local terms energy: -123.158125 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -372.305357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.305357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.305357 (E_RNA) where: Base-Base interactions energy: -253.075 where: short stacking energy: -109.525 Base-Backbone interact. energy: -0.615 local terms energy: -118.615303 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -354.621393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.621393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.621393 (E_RNA) where: Base-Base interactions energy: -239.597 where: short stacking energy: -101.314 Base-Backbone interact. energy: -0.001 local terms energy: -115.023834 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -31.118 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: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -344.861569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.861569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.861569 (E_RNA) where: Base-Base interactions energy: -231.381 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.473 local terms energy: -113.007517 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -31.163 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -373.220420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.220420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.220420 (E_RNA) where: Base-Base interactions energy: -255.032 where: short stacking energy: -114.262 Base-Backbone interact. energy: -0.158 local terms energy: -118.030325 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -34.381 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: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -325.300072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.300072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.300072 (E_RNA) where: Base-Base interactions energy: -218.052 where: short stacking energy: -90.990 Base-Backbone interact. energy: -0.086 local terms energy: -107.162397 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -27.717 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -279.165252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.165252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.165252 (E_RNA) where: Base-Base interactions energy: -186.313 where: short stacking energy: -81.949 Base-Backbone interact. energy: 0.228 local terms energy: -93.080607 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -25.659 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: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -127.401859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.401859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.401859 (E_RNA) where: Base-Base interactions energy: -52.099 where: short stacking energy: -47.635 Base-Backbone interact. energy: -0.645 local terms energy: -74.657424 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -116.453888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.453888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.453888 (E_RNA) where: Base-Base interactions energy: -41.309 where: short stacking energy: -30.768 Base-Backbone interact. energy: -0.222 local terms energy: -74.922557 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -113.870343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.870343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.870343 (E_RNA) where: Base-Base interactions energy: -37.637 where: short stacking energy: -30.817 Base-Backbone interact. energy: -0.039 local terms energy: -76.194669 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: 2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -389.195766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.195766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.195766 (E_RNA) where: Base-Base interactions energy: -267.677 where: short stacking energy: -118.387 Base-Backbone interact. energy: -0.667 local terms energy: -120.851801 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -384.506447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.506447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.506447 (E_RNA) where: Base-Base interactions energy: -259.235 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.001 local terms energy: -125.270636 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -348.112948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.112948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.112948 (E_RNA) where: Base-Base interactions energy: -238.412 where: short stacking energy: -104.233 Base-Backbone interact. energy: -0.573 local terms energy: -109.127766 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -347.478012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.478012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.478012 (E_RNA) where: Base-Base interactions energy: -230.676 where: short stacking energy: -104.307 Base-Backbone interact. energy: 0.270 local terms energy: -117.072404 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -362.524216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.524216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.524216 (E_RNA) where: Base-Base interactions energy: -241.674 where: short stacking energy: -107.399 Base-Backbone interact. energy: -0.478 local terms energy: -120.372680 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -331.661272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.661272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.661272 (E_RNA) where: Base-Base interactions energy: -233.756 where: short stacking energy: -95.571 Base-Backbone interact. energy: -0.428 local terms energy: -97.477328 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -279.596184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.596184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.596184 (E_RNA) where: Base-Base interactions energy: -184.503 where: short stacking energy: -72.716 Base-Backbone interact. energy: -0.289 local terms energy: -94.803549 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -142.357552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.357552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.357552 (E_RNA) where: Base-Base interactions energy: -60.765 where: short stacking energy: -57.094 Base-Backbone interact. energy: -0.058 local terms energy: -81.534429 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -11.238 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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -134.330691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.330691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.330691 (E_RNA) where: Base-Base interactions energy: -55.810 where: short stacking energy: -43.598 Base-Backbone interact. energy: -0.483 local terms energy: -78.037795 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -7.550 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -118.076440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.076440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.076440 (E_RNA) where: Base-Base interactions energy: -48.353 where: short stacking energy: -40.671 Base-Backbone interact. energy: -0.115 local terms energy: -69.608574 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -391.320063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.320063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.320063 (E_RNA) where: Base-Base interactions energy: -273.105 where: short stacking energy: -119.886 Base-Backbone interact. energy: -0.021 local terms energy: -118.194715 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -376.434766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.434766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.434766 (E_RNA) where: Base-Base interactions energy: -255.129 where: short stacking energy: -110.460 Base-Backbone interact. energy: -0.017 local terms energy: -121.289156 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -345.967331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.967331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.967331 (E_RNA) where: Base-Base interactions energy: -233.248 where: short stacking energy: -91.669 Base-Backbone interact. energy: -0.550 local terms energy: -112.169105 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -362.796247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.796247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.796247 (E_RNA) where: Base-Base interactions energy: -244.898 where: short stacking energy: -105.492 Base-Backbone interact. energy: -0.088 local terms energy: -117.810398 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -34.226 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -333.869434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.869434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.869434 (E_RNA) where: Base-Base interactions energy: -227.373 where: short stacking energy: -84.586 Base-Backbone interact. energy: -0.178 local terms energy: -106.317959 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -266.560536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.560536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.560536 (E_RNA) where: Base-Base interactions energy: -171.455 where: short stacking energy: -73.030 Base-Backbone interact. energy: -0.234 local terms energy: -94.870989 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -14.249 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: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -325.162018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.162018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.162018 (E_RNA) where: Base-Base interactions energy: -224.918 where: short stacking energy: -93.358 Base-Backbone interact. energy: -1.007 local terms energy: -99.236966 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -117.620808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.620808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.620808 (E_RNA) where: Base-Base interactions energy: -47.646 where: short stacking energy: -47.646 Base-Backbone interact. energy: 1.349 local terms energy: -71.324329 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -116.549866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.549866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.549866 (E_RNA) where: Base-Base interactions energy: -46.531 where: short stacking energy: -44.888 Base-Backbone interact. energy: -0.368 local terms energy: -69.651556 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -11.066 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -108.804260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.804260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.804260 (E_RNA) where: Base-Base interactions energy: -39.250 where: short stacking energy: -36.544 Base-Backbone interact. energy: 0.722 local terms energy: -70.276069 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -7.265 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: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -390.600138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.600138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.600138 (E_RNA) where: Base-Base interactions energy: -261.912 where: short stacking energy: -122.025 Base-Backbone interact. energy: -0.042 local terms energy: -128.646486 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -379.374606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.374606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.374606 (E_RNA) where: Base-Base interactions energy: -255.611 where: short stacking energy: -111.264 Base-Backbone interact. energy: -0.368 local terms energy: -123.395034 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -37.225 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -370.385043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.385043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.385043 (E_RNA) where: Base-Base interactions energy: -249.646 where: short stacking energy: -111.146 Base-Backbone interact. energy: 0.674 local terms energy: -121.413644 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -341.119106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.119106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.119106 (E_RNA) where: Base-Base interactions energy: -229.943 where: short stacking energy: -100.171 Base-Backbone interact. energy: -0.029 local terms energy: -111.146742 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -311.762356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.762356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.762356 (E_RNA) where: Base-Base interactions energy: -208.520 where: short stacking energy: -87.883 Base-Backbone interact. energy: -0.800 local terms energy: -102.442036 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -326.758260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.758260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.758260 (E_RNA) where: Base-Base interactions energy: -226.885 where: short stacking energy: -97.180 Base-Backbone interact. energy: -0.087 local terms energy: -99.786925 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -23.909 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -321.856724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.856724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.856724 (E_RNA) where: Base-Base interactions energy: -220.190 where: short stacking energy: -88.802 Base-Backbone interact. energy: -1.778 local terms energy: -99.888893 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -23.673 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -120.292230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.292230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.292230 (E_RNA) where: Base-Base interactions energy: -38.649 where: short stacking energy: -22.185 Base-Backbone interact. energy: -0.697 local terms energy: -80.946653 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: 1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -113.578465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.578465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.578465 (E_RNA) where: Base-Base interactions energy: -48.978 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.415 local terms energy: -64.185260 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -9.629 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -109.180399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.180399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.180399 (E_RNA) where: Base-Base interactions energy: -52.618 where: short stacking energy: -31.554 Base-Backbone interact. energy: 2.330 local terms energy: -58.891769 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -10.061 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: 1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -393.906074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.906074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.906074 (E_RNA) where: Base-Base interactions energy: -273.043 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.009 local terms energy: -120.854208 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -37.107 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: 299 Temperature: 0.950000 Total energy: -387.141353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.141353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.141353 (E_RNA) where: Base-Base interactions energy: -261.244 where: short stacking energy: -112.229 Base-Backbone interact. energy: -0.980 local terms energy: -124.916906 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -373.710461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.710461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.710461 (E_RNA) where: Base-Base interactions energy: -249.557 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.804 local terms energy: -123.349507 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -31.611 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: 299 Temperature: 1.050000 Total energy: -338.106765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.106765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.106765 (E_RNA) where: Base-Base interactions energy: -237.385 where: short stacking energy: -99.156 Base-Backbone interact. energy: -1.065 local terms energy: -99.656460 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -30.838 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: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -300.417975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.417975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.417975 (E_RNA) where: Base-Base interactions energy: -198.044 where: short stacking energy: -83.734 Base-Backbone interact. energy: -0.134 local terms energy: -102.240237 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -24.626 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -309.066839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.066839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.066839 (E_RNA) where: Base-Base interactions energy: -209.750 where: short stacking energy: -88.976 Base-Backbone interact. energy: -0.225 local terms energy: -99.091347 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -297.432430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.432430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.432430 (E_RNA) where: Base-Base interactions energy: -199.941 where: short stacking energy: -87.419 Base-Backbone interact. energy: -0.340 local terms energy: -97.151491 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -116.975462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.975462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.975462 (E_RNA) where: Base-Base interactions energy: -57.250 where: short stacking energy: -39.942 Base-Backbone interact. energy: -0.550 local terms energy: -59.175254 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -10.477 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: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -120.106172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.106172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.106172 (E_RNA) where: Base-Base interactions energy: -48.907 where: short stacking energy: -40.458 Base-Backbone interact. energy: -0.316 local terms energy: -70.883202 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -109.001921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.001921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.001921 (E_RNA) where: Base-Base interactions energy: -34.905 where: short stacking energy: -34.879 Base-Backbone interact. energy: -0.104 local terms energy: -73.993392 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -392.336483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.336483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.336483 (E_RNA) where: Base-Base interactions energy: -266.376 where: short stacking energy: -118.667 Base-Backbone interact. energy: -0.315 local terms energy: -125.644937 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -385.044159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.044159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.044159 (E_RNA) where: Base-Base interactions energy: -262.851 where: short stacking energy: -116.850 Base-Backbone interact. energy: -0.005 local terms energy: -122.188265 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -389.424325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.424325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.424325 (E_RNA) where: Base-Base interactions energy: -261.997 where: short stacking energy: -113.585 Base-Backbone interact. energy: -0.125 local terms energy: -127.302060 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -37.680 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: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -329.631065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.631065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.631065 (E_RNA) where: Base-Base interactions energy: -215.676 where: short stacking energy: -92.363 Base-Backbone interact. energy: -0.578 local terms energy: -113.377330 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -322.819388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.819388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.819388 (E_RNA) where: Base-Base interactions energy: -217.605 where: short stacking energy: -92.108 Base-Backbone interact. energy: 0.024 local terms energy: -105.238024 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -25.189 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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -315.367520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.367520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.367520 (E_RNA) where: Base-Base interactions energy: -218.207 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.022 local terms energy: -97.138900 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -266.039528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.039528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.039528 (E_RNA) where: Base-Base interactions energy: -179.520 where: short stacking energy: -80.406 Base-Backbone interact. energy: -0.169 local terms energy: -86.350468 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -19.006 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: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -121.555118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.555118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.555118 (E_RNA) where: Base-Base interactions energy: -42.202 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.276 local terms energy: -79.076271 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -135.772977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.772977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.772977 (E_RNA) where: Base-Base interactions energy: -57.476 where: short stacking energy: -50.787 Base-Backbone interact. energy: -0.107 local terms energy: -78.189372 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -113.731833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.731833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.731833 (E_RNA) where: Base-Base interactions energy: -38.081 where: short stacking energy: -32.126 Base-Backbone interact. energy: -0.478 local terms energy: -75.173035 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: 2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -392.828329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.828329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.828329 (E_RNA) where: Base-Base interactions energy: -260.900 where: short stacking energy: -117.319 Base-Backbone interact. energy: -0.053 local terms energy: -131.875546 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -388.224911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.224911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.224911 (E_RNA) where: Base-Base interactions energy: -261.776 where: short stacking energy: -121.180 Base-Backbone interact. energy: -0.996 local terms energy: -125.453298 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -385.481984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.481984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.481984 (E_RNA) where: Base-Base interactions energy: -259.824 where: short stacking energy: -118.177 Base-Backbone interact. energy: -0.004 local terms energy: -125.654670 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -36.933 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: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -339.153188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.153188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.153188 (E_RNA) where: Base-Base interactions energy: -232.155 where: short stacking energy: -93.112 Base-Backbone interact. energy: 0.122 local terms energy: -107.120139 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -27.621 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: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -324.337308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.337308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.337308 (E_RNA) where: Base-Base interactions energy: -221.234 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.565 local terms energy: -102.538751 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -325.024217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.024217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.024217 (E_RNA) where: Base-Base interactions energy: -212.246 where: short stacking energy: -87.580 Base-Backbone interact. energy: -0.568 local terms energy: -112.209855 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -234.841744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.841744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.841744 (E_RNA) where: Base-Base interactions energy: -149.488 where: short stacking energy: -70.189 Base-Backbone interact. energy: -0.477 local terms energy: -84.876904 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -114.845667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.845667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.845667 (E_RNA) where: Base-Base interactions energy: -40.789 where: short stacking energy: -34.968 Base-Backbone interact. energy: -0.944 local terms energy: -73.112661 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -119.637674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.637674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.637674 (E_RNA) where: Base-Base interactions energy: -45.094 where: short stacking energy: -44.632 Base-Backbone interact. energy: -0.238 local terms energy: -74.305656 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -9.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -106.012123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.012123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.012123 (E_RNA) where: Base-Base interactions energy: -33.255 where: short stacking energy: -20.172 Base-Backbone interact. energy: -0.679 local terms energy: -72.078302 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: 4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -401.902998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.902998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.902998 (E_RNA) where: Base-Base interactions energy: -271.479 where: short stacking energy: -124.930 Base-Backbone interact. energy: 0.419 local terms energy: -130.843300 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -386.850519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.850519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.850519 (E_RNA) where: Base-Base interactions energy: -267.858 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.004 local terms energy: -118.988396 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -350.311040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.311040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.311040 (E_RNA) where: Base-Base interactions energy: -239.524 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.787 local terms energy: -110.000412 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -377.004208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.004208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.004208 (E_RNA) where: Base-Base interactions energy: -248.934 where: short stacking energy: -109.581 Base-Backbone interact. energy: -0.002 local terms energy: -128.068372 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -318.134756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.134756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.134756 (E_RNA) where: Base-Base interactions energy: -217.389 where: short stacking energy: -92.295 Base-Backbone interact. energy: -0.051 local terms energy: -100.694291 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -22.898 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: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -322.482898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.482898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.482898 (E_RNA) where: Base-Base interactions energy: -205.238 where: short stacking energy: -79.977 Base-Backbone interact. energy: -0.703 local terms energy: -116.541887 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -234.982267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.982267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.982267 (E_RNA) where: Base-Base interactions energy: -138.179 where: short stacking energy: -68.801 Base-Backbone interact. energy: -0.636 local terms energy: -96.166856 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -18.893 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -124.829822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.829822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.829822 (E_RNA) where: Base-Base interactions energy: -44.933 where: short stacking energy: -43.599 Base-Backbone interact. energy: -0.919 local terms energy: -78.978646 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -112.625403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.625403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.625403 (E_RNA) where: Base-Base interactions energy: -48.723 where: short stacking energy: -33.369 Base-Backbone interact. energy: 5.529 local terms energy: -69.431533 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: 6.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -102.910473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.910473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.910473 (E_RNA) where: Base-Base interactions energy: -41.475 where: short stacking energy: -37.233 Base-Backbone interact. energy: 0.218 local terms energy: -61.652538 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: 2.215 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: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -390.023926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.023926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.023926 (E_RNA) where: Base-Base interactions energy: -272.583 where: short stacking energy: -118.057 Base-Backbone interact. energy: -0.003 local terms energy: -117.437203 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -394.409102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.409102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.409102 (E_RNA) where: Base-Base interactions energy: -265.295 where: short stacking energy: -119.253 Base-Backbone interact. energy: -0.250 local terms energy: -128.864089 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -365.655407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.655407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.655407 (E_RNA) where: Base-Base interactions energy: -242.998 where: short stacking energy: -98.543 Base-Backbone interact. energy: -0.922 local terms energy: -121.735842 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -30.787 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: 303 Temperature: 1.050000 Total energy: -379.760910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.760910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.760910 (E_RNA) where: Base-Base interactions energy: -267.665 where: short stacking energy: -119.570 Base-Backbone interact. energy: 0.020 local terms energy: -112.115318 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -312.598864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.598864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.598864 (E_RNA) where: Base-Base interactions energy: -212.394 where: short stacking energy: -86.394 Base-Backbone interact. energy: -1.356 local terms energy: -98.848626 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -22.879 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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -336.262169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.262169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.262169 (E_RNA) where: Base-Base interactions energy: -232.436 where: short stacking energy: -87.224 Base-Backbone interact. energy: -0.564 local terms energy: -103.262363 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -231.605191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.605191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.605191 (E_RNA) where: Base-Base interactions energy: -145.039 where: short stacking energy: -74.000 Base-Backbone interact. energy: -0.183 local terms energy: -86.382685 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -119.594937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.594937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.594937 (E_RNA) where: Base-Base interactions energy: -47.704 where: short stacking energy: -37.869 Base-Backbone interact. energy: -0.275 local terms energy: -71.615359 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -112.155169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.155169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.155169 (E_RNA) where: Base-Base interactions energy: -47.863 where: short stacking energy: -30.016 Base-Backbone interact. energy: -0.106 local terms energy: -64.186042 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -100.540825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.540825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.540825 (E_RNA) where: Base-Base interactions energy: -35.700 where: short stacking energy: -32.532 Base-Backbone interact. energy: -0.713 local terms energy: -64.127967 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -9.620 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -393.624521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.624521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.624521 (E_RNA) where: Base-Base interactions energy: -265.651 where: short stacking energy: -118.208 Base-Backbone interact. energy: -0.004 local terms energy: -127.970199 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -37.105 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: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -386.249091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.249091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.249091 (E_RNA) where: Base-Base interactions energy: -260.854 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.082 local terms energy: -125.313243 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -374.865957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.865957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.865957 (E_RNA) where: Base-Base interactions energy: -260.853 where: short stacking energy: -118.555 Base-Backbone interact. energy: -0.023 local terms energy: -113.989633 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -37.114 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: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -341.174913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.174913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.174913 (E_RNA) where: Base-Base interactions energy: -229.335 where: short stacking energy: -84.799 Base-Backbone interact. energy: -0.151 local terms energy: -111.688993 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -24.050 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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -324.255597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.255597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.255597 (E_RNA) where: Base-Base interactions energy: -230.082 where: short stacking energy: -94.569 Base-Backbone interact. energy: -0.678 local terms energy: -93.496286 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -315.672748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.672748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.672748 (E_RNA) where: Base-Base interactions energy: -211.077 where: short stacking energy: -86.111 Base-Backbone interact. energy: -0.150 local terms energy: -104.446278 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -27.574 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: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -245.083002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.083002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.083002 (E_RNA) where: Base-Base interactions energy: -150.379 where: short stacking energy: -78.260 Base-Backbone interact. energy: -0.095 local terms energy: -94.609055 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -132.246987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.246987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.246987 (E_RNA) where: Base-Base interactions energy: -44.910 where: short stacking energy: -38.075 Base-Backbone interact. energy: -0.963 local terms energy: -86.374182 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -7.820 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -115.747852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.747852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.747852 (E_RNA) where: Base-Base interactions energy: -46.413 where: short stacking energy: -42.623 Base-Backbone interact. energy: 1.461 local terms energy: -70.795951 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -107.442127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.442127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.442127 (E_RNA) where: Base-Base interactions energy: -41.936 where: short stacking energy: -32.258 Base-Backbone interact. energy: 2.075 local terms energy: -67.581458 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -384.807001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.807001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.807001 (E_RNA) where: Base-Base interactions energy: -258.909 where: short stacking energy: -117.308 Base-Backbone interact. energy: -0.095 local terms energy: -125.802751 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -383.986183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.986183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.986183 (E_RNA) where: Base-Base interactions energy: -259.069 where: short stacking energy: -118.755 Base-Backbone interact. energy: -0.667 local terms energy: -124.250063 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -378.549837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.549837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.549837 (E_RNA) where: Base-Base interactions energy: -258.600 where: short stacking energy: -114.882 Base-Backbone interact. energy: -0.394 local terms energy: -119.555004 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -326.961254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.961254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.961254 (E_RNA) where: Base-Base interactions energy: -218.684 where: short stacking energy: -93.144 Base-Backbone interact. energy: -2.357 local terms energy: -105.919764 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -324.217639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.217639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.217639 (E_RNA) where: Base-Base interactions energy: -225.940 where: short stacking energy: -97.282 Base-Backbone interact. energy: -0.041 local terms energy: -98.236698 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -28.549 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -324.069849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.069849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.069849 (E_RNA) where: Base-Base interactions energy: -206.827 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.319 local terms energy: -116.923818 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -236.830851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.830851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.830851 (E_RNA) where: Base-Base interactions energy: -133.968 where: short stacking energy: -55.483 Base-Backbone interact. energy: -1.645 local terms energy: -101.218617 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -108.793868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.793868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.793868 (E_RNA) where: Base-Base interactions energy: -36.746 where: short stacking energy: -36.126 Base-Backbone interact. energy: -0.283 local terms energy: -71.764313 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: 0.764 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: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -112.459994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.459994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.459994 (E_RNA) where: Base-Base interactions energy: -44.456 where: short stacking energy: -34.653 Base-Backbone interact. energy: 0.225 local terms energy: -68.228657 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: 4.796 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: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -112.171760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.171760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.171760 (E_RNA) where: Base-Base interactions energy: -37.673 where: short stacking energy: -31.202 Base-Backbone interact. energy: -0.272 local terms energy: -74.227333 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -384.955789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.955789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.955789 (E_RNA) where: Base-Base interactions energy: -262.851 where: short stacking energy: -118.110 Base-Backbone interact. energy: -0.001 local terms energy: -122.103724 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -34.245 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: 306 Temperature: 0.950000 Total energy: -376.960279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.960279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.960279 (E_RNA) where: Base-Base interactions energy: -258.468 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.625 local terms energy: -117.867197 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -35.731 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -381.019643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.019643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.019643 (E_RNA) where: Base-Base interactions energy: -257.327 where: short stacking energy: -116.606 Base-Backbone interact. energy: -0.334 local terms energy: -123.358035 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -337.040986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.040986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.040986 (E_RNA) where: Base-Base interactions energy: -233.450 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.398 local terms energy: -103.193029 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -29.031 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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -313.328877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.328877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.328877 (E_RNA) where: Base-Base interactions energy: -215.377 where: short stacking energy: -97.698 Base-Backbone interact. energy: -0.190 local terms energy: -97.761591 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -338.788659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.788659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.788659 (E_RNA) where: Base-Base interactions energy: -226.627 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.169 local terms energy: -111.992986 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -277.147978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.147978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.147978 (E_RNA) where: Base-Base interactions energy: -173.102 where: short stacking energy: -81.793 Base-Backbone interact. energy: -0.070 local terms energy: -103.975971 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -119.405350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.405350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.405350 (E_RNA) where: Base-Base interactions energy: -46.930 where: short stacking energy: -46.930 Base-Backbone interact. energy: 0.014 local terms energy: -72.489794 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -109.104395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.104395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.104395 (E_RNA) where: Base-Base interactions energy: -37.975 where: short stacking energy: -37.975 Base-Backbone interact. energy: -1.298 local terms energy: -69.831802 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -113.109661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.109661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.109661 (E_RNA) where: Base-Base interactions energy: -41.162 where: short stacking energy: -41.162 Base-Backbone interact. energy: 1.368 local terms energy: -73.316220 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -4.427 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: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -401.617026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.617026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.617026 (E_RNA) where: Base-Base interactions energy: -267.702 where: short stacking energy: -124.615 Base-Backbone interact. energy: -0.086 local terms energy: -133.829473 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -391.423061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.423061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.423061 (E_RNA) where: Base-Base interactions energy: -267.743 where: short stacking energy: -123.178 Base-Backbone interact. energy: -0.413 local terms energy: -123.266803 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -371.724344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.724344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.724344 (E_RNA) where: Base-Base interactions energy: -251.910 where: short stacking energy: -116.587 Base-Backbone interact. energy: -0.424 local terms energy: -119.390454 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -346.688610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.688610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.688610 (E_RNA) where: Base-Base interactions energy: -231.658 where: short stacking energy: -97.126 Base-Backbone interact. energy: -0.446 local terms energy: -114.584530 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -302.319684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.319684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.319684 (E_RNA) where: Base-Base interactions energy: -191.740 where: short stacking energy: -81.482 Base-Backbone interact. energy: 0.458 local terms energy: -111.037468 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -318.745105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.745105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.745105 (E_RNA) where: Base-Base interactions energy: -214.044 where: short stacking energy: -89.945 Base-Backbone interact. energy: -0.054 local terms energy: -104.647286 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -255.432741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.432741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.432741 (E_RNA) where: Base-Base interactions energy: -158.338 where: short stacking energy: -67.049 Base-Backbone interact. energy: -0.041 local terms energy: -97.053395 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -110.334103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.334103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.334103 (E_RNA) where: Base-Base interactions energy: -37.271 where: short stacking energy: -37.271 Base-Backbone interact. energy: -0.601 local terms energy: -72.461523 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -117.262234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.262234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.262234 (E_RNA) where: Base-Base interactions energy: -46.975 where: short stacking energy: -35.115 Base-Backbone interact. energy: 2.556 local terms energy: -72.843280 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -101.770129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.770129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.770129 (E_RNA) where: Base-Base interactions energy: -36.130 where: short stacking energy: -28.580 Base-Backbone interact. energy: -0.711 local terms energy: -64.929456 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: 2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -391.669513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.669513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.669513 (E_RNA) where: Base-Base interactions energy: -262.713 where: short stacking energy: -111.829 Base-Backbone interact. energy: -0.610 local terms energy: -128.346472 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -382.647994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.647994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.647994 (E_RNA) where: Base-Base interactions energy: -257.105 where: short stacking energy: -109.149 Base-Backbone interact. energy: -0.002 local terms energy: -125.541254 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -34.369 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: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -337.797501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.797501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.797501 (E_RNA) where: Base-Base interactions energy: -230.219 where: short stacking energy: -103.389 Base-Backbone interact. energy: -0.164 local terms energy: -107.414684 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -28.792 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: 308 Temperature: 1.050000 Total energy: -378.070480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.070480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.070480 (E_RNA) where: Base-Base interactions energy: -249.462 where: short stacking energy: -109.666 Base-Backbone interact. energy: -1.226 local terms energy: -127.382576 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -308.733372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.733372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.733372 (E_RNA) where: Base-Base interactions energy: -204.780 where: short stacking energy: -80.040 Base-Backbone interact. energy: -3.092 local terms energy: -100.861876 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -23.245 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: 308 Temperature: 1.150000 Total energy: -330.521478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.521478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.521478 (E_RNA) where: Base-Base interactions energy: -226.978 where: short stacking energy: -90.099 Base-Backbone interact. energy: -0.626 local terms energy: -102.918313 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -27.323 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: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -278.505540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.505540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.505540 (E_RNA) where: Base-Base interactions energy: -197.431 where: short stacking energy: -88.320 Base-Backbone interact. energy: -0.796 local terms energy: -80.278344 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -114.150897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.150897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.150897 (E_RNA) where: Base-Base interactions energy: -38.495 where: short stacking energy: -29.097 Base-Backbone interact. energy: -2.199 local terms energy: -73.456459 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -111.981235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.981235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.981235 (E_RNA) where: Base-Base interactions energy: -46.735 where: short stacking energy: -42.334 Base-Backbone interact. energy: -0.540 local terms energy: -64.706424 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -99.838351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.838351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.838351 (E_RNA) where: Base-Base interactions energy: -49.699 where: short stacking energy: -31.581 Base-Backbone interact. energy: -0.160 local terms energy: -49.979752 where: bonds (distance) C4'-P energy: -9.383 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: 2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -391.266612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.266612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.266612 (E_RNA) where: Base-Base interactions energy: -267.936 where: short stacking energy: -121.065 Base-Backbone interact. energy: -0.002 local terms energy: -123.329515 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -394.447374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.447374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.447374 (E_RNA) where: Base-Base interactions energy: -273.721 where: short stacking energy: -123.524 Base-Backbone interact. energy: -0.020 local terms energy: -120.706054 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -354.479126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.479126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.479126 (E_RNA) where: Base-Base interactions energy: -234.139 where: short stacking energy: -101.409 Base-Backbone interact. energy: -0.936 local terms energy: -119.404406 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -28.111 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -375.117490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.117490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.117490 (E_RNA) where: Base-Base interactions energy: -253.302 where: short stacking energy: -114.229 Base-Backbone interact. energy: -0.090 local terms energy: -121.725453 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -307.658115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.658115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.658115 (E_RNA) where: Base-Base interactions energy: -198.294 where: short stacking energy: -87.812 Base-Backbone interact. energy: -0.168 local terms energy: -109.195666 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -324.199447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.199447 (E_RNA) where: Base-Base interactions energy: -225.975 where: short stacking energy: -91.659 Base-Backbone interact. energy: 6.584 local terms energy: -104.808175 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -312.254681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.254681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.254681 (E_RNA) where: Base-Base interactions energy: -214.052 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.573 local terms energy: -97.630284 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -121.746687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.746687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.746687 (E_RNA) where: Base-Base interactions energy: -52.179 where: short stacking energy: -37.948 Base-Backbone interact. energy: -0.315 local terms energy: -69.252135 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -120.873405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.873405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.873405 (E_RNA) where: Base-Base interactions energy: -40.448 where: short stacking energy: -38.066 Base-Backbone interact. energy: -0.282 local terms energy: -80.143709 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -9.517 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: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -110.752488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.752488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.752488 (E_RNA) where: Base-Base interactions energy: -37.476 where: short stacking energy: -39.828 Base-Backbone interact. energy: -0.621 local terms energy: -72.655377 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -13.305 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: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -388.782832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.782832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.782832 (E_RNA) where: Base-Base interactions energy: -264.660 where: short stacking energy: -121.117 Base-Backbone interact. energy: 0.087 local terms energy: -124.209146 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -380.866466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.866466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.866466 (E_RNA) where: Base-Base interactions energy: -264.017 where: short stacking energy: -111.578 Base-Backbone interact. energy: -0.037 local terms energy: -116.812214 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -375.222998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.222998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.222998 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -108.582 Base-Backbone interact. energy: -0.035 local terms energy: -116.047570 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -32.347 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -361.578267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.578267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.578267 (E_RNA) where: Base-Base interactions energy: -241.363 where: short stacking energy: -103.729 Base-Backbone interact. energy: -0.005 local terms energy: -120.209824 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -331.087878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.087878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.087878 (E_RNA) where: Base-Base interactions energy: -225.129 where: short stacking energy: -83.537 Base-Backbone interact. energy: -0.700 local terms energy: -105.259740 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -16.667 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: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -304.743424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.743424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.743424 (E_RNA) where: Base-Base interactions energy: -192.133 where: short stacking energy: -81.192 Base-Backbone interact. energy: -0.251 local terms energy: -112.359497 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -299.856758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.856758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.856758 (E_RNA) where: Base-Base interactions energy: -209.819 where: short stacking energy: -89.215 Base-Backbone interact. energy: -0.610 local terms energy: -89.428119 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -21.335 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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -121.767735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.767735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.767735 (E_RNA) where: Base-Base interactions energy: -46.717 where: short stacking energy: -31.157 Base-Backbone interact. energy: -0.294 local terms energy: -74.757297 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -8.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -117.475963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.475963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.475963 (E_RNA) where: Base-Base interactions energy: -44.297 where: short stacking energy: -32.203 Base-Backbone interact. energy: 1.161 local terms energy: -74.340004 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -99.556026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.556026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.556026 (E_RNA) where: Base-Base interactions energy: -32.930 where: short stacking energy: -32.438 Base-Backbone interact. energy: -0.238 local terms energy: -66.387923 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: 1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -392.523105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.523105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.523105 (E_RNA) where: Base-Base interactions energy: -261.462 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.217 local terms energy: -130.843870 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -40.121 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: 311 Temperature: 0.950000 Total energy: -382.376152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.376152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.376152 (E_RNA) where: Base-Base interactions energy: -260.581 where: short stacking energy: -120.912 Base-Backbone interact. energy: -0.330 local terms energy: -121.465414 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -383.614681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.614681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.614681 (E_RNA) where: Base-Base interactions energy: -262.006 where: short stacking energy: -116.102 Base-Backbone interact. energy: -0.218 local terms energy: -121.390239 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -35.072 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -351.452545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.452545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.452545 (E_RNA) where: Base-Base interactions energy: -248.164 where: short stacking energy: -94.210 Base-Backbone interact. energy: 0.464 local terms energy: -103.752288 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -310.999231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.999231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.999231 (E_RNA) where: Base-Base interactions energy: -216.894 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.831 local terms energy: -93.274389 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -321.644601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.644601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.644601 (E_RNA) where: Base-Base interactions energy: -229.427 where: short stacking energy: -87.328 Base-Backbone interact. energy: -0.161 local terms energy: -92.056544 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -262.527854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.527854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.527854 (E_RNA) where: Base-Base interactions energy: -170.670 where: short stacking energy: -69.039 Base-Backbone interact. energy: -0.617 local terms energy: -91.240938 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -19.469 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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -116.002112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.002112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.002112 (E_RNA) where: Base-Base interactions energy: -46.686 where: short stacking energy: -37.479 Base-Backbone interact. energy: -0.164 local terms energy: -69.152408 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -1.688 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: 311 Temperature: 1.300000 Total energy: -107.032971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.032971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.032971 (E_RNA) where: Base-Base interactions energy: -44.220 where: short stacking energy: -28.358 Base-Backbone interact. energy: -0.220 local terms energy: -62.592958 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -9.249 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: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -119.360178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.360178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.360178 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -35.454 Base-Backbone interact. energy: -0.332 local terms energy: -73.469964 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -390.190673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.190673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.190673 (E_RNA) where: Base-Base interactions energy: -266.711 where: short stacking energy: -128.576 Base-Backbone interact. energy: -0.023 local terms energy: -123.457188 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -37.032 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: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -382.561387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.561387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.561387 (E_RNA) where: Base-Base interactions energy: -252.843 where: short stacking energy: -110.503 Base-Backbone interact. energy: -0.002 local terms energy: -129.715860 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -386.152802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.152802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.152802 (E_RNA) where: Base-Base interactions energy: -266.050 where: short stacking energy: -118.482 Base-Backbone interact. energy: -0.330 local terms energy: -119.772444 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -35.319 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: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -334.378772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.378772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.378772 (E_RNA) where: Base-Base interactions energy: -236.070 where: short stacking energy: -95.992 Base-Backbone interact. energy: -0.544 local terms energy: -97.764208 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -30.053 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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -320.622823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.622823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.622823 (E_RNA) where: Base-Base interactions energy: -213.835 where: short stacking energy: -86.602 Base-Backbone interact. energy: -0.253 local terms energy: -106.534221 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -320.525911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.525911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.525911 (E_RNA) where: Base-Base interactions energy: -235.194 where: short stacking energy: -92.050 Base-Backbone interact. energy: 1.335 local terms energy: -86.667565 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -235.252310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.252310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.252310 (E_RNA) where: Base-Base interactions energy: -154.157 where: short stacking energy: -66.732 Base-Backbone interact. energy: -1.451 local terms energy: -79.643854 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -14.897 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: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -124.780381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.780381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.780381 (E_RNA) where: Base-Base interactions energy: -51.851 where: short stacking energy: -45.823 Base-Backbone interact. energy: -0.401 local terms energy: -72.528447 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -119.832378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.832378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.832378 (E_RNA) where: Base-Base interactions energy: -36.257 where: short stacking energy: -28.970 Base-Backbone interact. energy: -0.825 local terms energy: -82.750470 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -117.473092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.473092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.473092 (E_RNA) where: Base-Base interactions energy: -53.861 where: short stacking energy: -34.459 Base-Backbone interact. energy: -0.469 local terms energy: -63.142702 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -2.826 tors. eta vs tors. theta energy: -0.941 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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -395.860738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.860738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.860738 (E_RNA) where: Base-Base interactions energy: -263.085 where: short stacking energy: -124.241 Base-Backbone interact. energy: -0.073 local terms energy: -132.702036 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -38.300 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: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -390.012107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.012107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.012107 (E_RNA) where: Base-Base interactions energy: -263.707 where: short stacking energy: -119.626 Base-Backbone interact. energy: -0.280 local terms energy: -126.025551 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -34.691 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: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -377.396796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.396796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.396796 (E_RNA) where: Base-Base interactions energy: -254.891 where: short stacking energy: -114.107 Base-Backbone interact. energy: -0.732 local terms energy: -121.774402 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -346.377288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.377288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.377288 (E_RNA) where: Base-Base interactions energy: -233.834 where: short stacking energy: -100.600 Base-Backbone interact. energy: -0.054 local terms energy: -112.488976 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -29.220 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -333.924027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.924027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.924027 (E_RNA) where: Base-Base interactions energy: -225.856 where: short stacking energy: -93.655 Base-Backbone interact. energy: -0.148 local terms energy: -107.919750 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -313.326015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.326015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.326015 (E_RNA) where: Base-Base interactions energy: -205.927 where: short stacking energy: -92.037 Base-Backbone interact. energy: -0.265 local terms energy: -107.133980 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -32.000 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: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -240.516607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.516607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.516607 (E_RNA) where: Base-Base interactions energy: -153.100 where: short stacking energy: -62.567 Base-Backbone interact. energy: -0.882 local terms energy: -86.534542 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -117.166499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.166499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.166499 (E_RNA) where: Base-Base interactions energy: -51.126 where: short stacking energy: -37.410 Base-Backbone interact. energy: -1.173 local terms energy: -64.867651 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: 1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -112.598184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.598184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.598184 (E_RNA) where: Base-Base interactions energy: -38.465 where: short stacking energy: -38.080 Base-Backbone interact. energy: 0.372 local terms energy: -74.504840 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -10.536 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: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -114.355476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.355476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.355476 (E_RNA) where: Base-Base interactions energy: -49.668 where: short stacking energy: -47.109 Base-Backbone interact. energy: -0.183 local terms energy: -64.504405 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -397.830400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.830400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.830400 (E_RNA) where: Base-Base interactions energy: -271.584 where: short stacking energy: -123.004 Base-Backbone interact. energy: -0.012 local terms energy: -126.235044 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -393.895498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.895498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.895498 (E_RNA) where: Base-Base interactions energy: -258.874 where: short stacking energy: -123.674 Base-Backbone interact. energy: -0.419 local terms energy: -134.602468 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -377.778840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.778840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.778840 (E_RNA) where: Base-Base interactions energy: -253.151 where: short stacking energy: -112.199 Base-Backbone interact. energy: -1.418 local terms energy: -123.210187 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -350.088259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.088259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.088259 (E_RNA) where: Base-Base interactions energy: -244.345 where: short stacking energy: -97.832 Base-Backbone interact. energy: -0.097 local terms energy: -105.645786 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -328.189844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.189844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.189844 (E_RNA) where: Base-Base interactions energy: -225.012 where: short stacking energy: -89.304 Base-Backbone interact. energy: -0.766 local terms energy: -102.412474 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -325.933267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.933267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.933267 (E_RNA) where: Base-Base interactions energy: -219.211 where: short stacking energy: -92.258 Base-Backbone interact. energy: -1.314 local terms energy: -105.408101 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -24.837 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -242.193918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.193918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.193918 (E_RNA) where: Base-Base interactions energy: -148.448 where: short stacking energy: -68.929 Base-Backbone interact. energy: 0.939 local terms energy: -94.684733 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -12.651 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -116.475460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.475460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.475460 (E_RNA) where: Base-Base interactions energy: -52.075 where: short stacking energy: -38.889 Base-Backbone interact. energy: 0.176 local terms energy: -64.576464 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: 2.587 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: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -120.466289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.466289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.466289 (E_RNA) where: Base-Base interactions energy: -51.705 where: short stacking energy: -36.857 Base-Backbone interact. energy: -0.341 local terms energy: -68.420267 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -6.922 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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -108.109778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.109778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.109778 (E_RNA) where: Base-Base interactions energy: -40.971 where: short stacking energy: -39.790 Base-Backbone interact. energy: -0.157 local terms energy: -66.981700 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -394.596104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.596104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.596104 (E_RNA) where: Base-Base interactions energy: -271.762 where: short stacking energy: -126.278 Base-Backbone interact. energy: -0.009 local terms energy: -122.824646 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -392.819145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.819145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.819145 (E_RNA) where: Base-Base interactions energy: -260.267 where: short stacking energy: -122.984 Base-Backbone interact. energy: -0.283 local terms energy: -132.268644 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -37.932 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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -370.745339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.745339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.745339 (E_RNA) where: Base-Base interactions energy: -245.758 where: short stacking energy: -106.594 Base-Backbone interact. energy: 0.056 local terms energy: -125.044063 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -325.478677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.478677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.478677 (E_RNA) where: Base-Base interactions energy: -232.825 where: short stacking energy: -88.649 Base-Backbone interact. energy: -0.617 local terms energy: -92.037141 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -19.566 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: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -335.328345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.328345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.328345 (E_RNA) where: Base-Base interactions energy: -234.952 where: short stacking energy: -97.612 Base-Backbone interact. energy: -0.020 local terms energy: -100.356757 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -323.891915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.891915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.891915 (E_RNA) where: Base-Base interactions energy: -208.124 where: short stacking energy: -92.160 Base-Backbone interact. energy: -0.689 local terms energy: -115.078507 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -255.756494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.756494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.756494 (E_RNA) where: Base-Base interactions energy: -153.909 where: short stacking energy: -72.835 Base-Backbone interact. energy: -0.115 local terms energy: -101.731758 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -110.491494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.491494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.491494 (E_RNA) where: Base-Base interactions energy: -43.074 where: short stacking energy: -37.058 Base-Backbone interact. energy: -1.293 local terms energy: -66.124665 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -12.923 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -121.379187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.379187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.379187 (E_RNA) where: Base-Base interactions energy: -57.516 where: short stacking energy: -38.455 Base-Backbone interact. energy: -0.576 local terms energy: -63.287276 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -129.229876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.229876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.229876 (E_RNA) where: Base-Base interactions energy: -48.052 where: short stacking energy: -39.002 Base-Backbone interact. energy: -0.234 local terms energy: -80.944365 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -398.560288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.560288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.560288 (E_RNA) where: Base-Base interactions energy: -269.915 where: short stacking energy: -122.164 Base-Backbone interact. energy: -0.004 local terms energy: -128.640936 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -381.864337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.864337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.864337 (E_RNA) where: Base-Base interactions energy: -256.252 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.503 local terms energy: -125.109366 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -35.766 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: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -375.571272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.571272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.571272 (E_RNA) where: Base-Base interactions energy: -256.948 where: short stacking energy: -114.957 Base-Backbone interact. energy: -0.002 local terms energy: -118.620848 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -324.776202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.776202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.776202 (E_RNA) where: Base-Base interactions energy: -221.954 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.263 local terms energy: -102.559402 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -27.883 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: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -343.024509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.024509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.024509 (E_RNA) where: Base-Base interactions energy: -239.099 where: short stacking energy: -98.725 Base-Backbone interact. energy: -0.387 local terms energy: -103.538302 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -24.463 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -319.466371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.466371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.466371 (E_RNA) where: Base-Base interactions energy: -209.301 where: short stacking energy: -97.341 Base-Backbone interact. energy: -0.009 local terms energy: -110.156164 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -230.704706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.704706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.704706 (E_RNA) where: Base-Base interactions energy: -139.376 where: short stacking energy: -51.633 Base-Backbone interact. energy: 2.039 local terms energy: -93.367607 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -11.595 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: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -135.938813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.938813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.938813 (E_RNA) where: Base-Base interactions energy: -60.313 where: short stacking energy: -56.736 Base-Backbone interact. energy: -0.291 local terms energy: -75.335028 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -4.585 tors. eta vs tors. theta energy: -11.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -130.229074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.229074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.229074 (E_RNA) where: Base-Base interactions energy: -63.064 where: short stacking energy: -40.033 Base-Backbone interact. energy: -0.601 local terms energy: -66.564054 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -8.593 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -109.444115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.444115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.444115 (E_RNA) where: Base-Base interactions energy: -35.216 where: short stacking energy: -23.391 Base-Backbone interact. energy: -0.322 local terms energy: -73.905189 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -390.834487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.834487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.834487 (E_RNA) where: Base-Base interactions energy: -258.975 where: short stacking energy: -121.089 Base-Backbone interact. energy: -0.035 local terms energy: -131.823831 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -387.005774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.005774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.005774 (E_RNA) where: Base-Base interactions energy: -265.410 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.001 local terms energy: -121.594894 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -384.479216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.479216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.479216 (E_RNA) where: Base-Base interactions energy: -258.079 where: short stacking energy: -112.691 Base-Backbone interact. energy: -0.006 local terms energy: -126.394251 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -36.547 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -353.639334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.639334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.639334 (E_RNA) where: Base-Base interactions energy: -236.369 where: short stacking energy: -106.222 Base-Backbone interact. energy: -0.637 local terms energy: -116.633238 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -32.561 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: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -345.924008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.924008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.924008 (E_RNA) where: Base-Base interactions energy: -239.262 where: short stacking energy: -97.980 Base-Backbone interact. energy: -0.043 local terms energy: -106.619689 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -321.015514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.015514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.015514 (E_RNA) where: Base-Base interactions energy: -213.622 where: short stacking energy: -88.532 Base-Backbone interact. energy: -1.310 local terms energy: -106.084407 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -30.890 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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -257.872710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.872710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.872710 (E_RNA) where: Base-Base interactions energy: -165.619 where: short stacking energy: -68.317 Base-Backbone interact. energy: -0.109 local terms energy: -92.144975 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -131.144223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.144223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.144223 (E_RNA) where: Base-Base interactions energy: -60.948 where: short stacking energy: -52.801 Base-Backbone interact. energy: -0.155 local terms energy: -70.041365 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -118.839594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.839594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.839594 (E_RNA) where: Base-Base interactions energy: -42.036 where: short stacking energy: -31.419 Base-Backbone interact. energy: 1.198 local terms energy: -78.002011 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -3.883 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -108.161932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.161932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.161932 (E_RNA) where: Base-Base interactions energy: -58.209 where: short stacking energy: -35.772 Base-Backbone interact. energy: -0.120 local terms energy: -49.832288 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: 7.611 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: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -391.273235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.273235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.273235 (E_RNA) where: Base-Base interactions energy: -261.833 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.006 local terms energy: -129.434501 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -37.243 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: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -384.430319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.430319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.430319 (E_RNA) where: Base-Base interactions energy: -261.771 where: short stacking energy: -115.713 Base-Backbone interact. energy: -0.001 local terms energy: -122.658965 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -38.158 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -379.548874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.548874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.548874 (E_RNA) where: Base-Base interactions energy: -263.320 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.066 local terms energy: -116.163268 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -36.191 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: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -329.048466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.048466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.048466 (E_RNA) where: Base-Base interactions energy: -222.622 where: short stacking energy: -94.816 Base-Backbone interact. energy: -0.200 local terms energy: -106.226105 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -30.845 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: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -318.972141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.972141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.972141 (E_RNA) where: Base-Base interactions energy: -204.830 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.788 local terms energy: -113.354581 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -31.549 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -318.524740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.524740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.524740 (E_RNA) where: Base-Base interactions energy: -205.478 where: short stacking energy: -85.107 Base-Backbone interact. energy: -0.180 local terms energy: -112.866822 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -256.701617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.701617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.701617 (E_RNA) where: Base-Base interactions energy: -161.879 where: short stacking energy: -75.478 Base-Backbone interact. energy: -0.571 local terms energy: -94.251542 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -124.028537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.028537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.028537 (E_RNA) where: Base-Base interactions energy: -56.667 where: short stacking energy: -39.600 Base-Backbone interact. energy: 1.238 local terms energy: -68.599626 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -104.730081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.730081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.730081 (E_RNA) where: Base-Base interactions energy: -35.387 where: short stacking energy: -25.564 Base-Backbone interact. energy: 0.517 local terms energy: -69.859590 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: 4.051 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: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -102.787359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.787359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.787359 (E_RNA) where: Base-Base interactions energy: -28.065 where: short stacking energy: -26.355 Base-Backbone interact. energy: 0.973 local terms energy: -75.695586 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -390.578817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.578817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.578817 (E_RNA) where: Base-Base interactions energy: -263.363 where: short stacking energy: -118.592 Base-Backbone interact. energy: -0.219 local terms energy: -126.996728 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -36.027 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: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -389.614871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.614871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.614871 (E_RNA) where: Base-Base interactions energy: -257.558 where: short stacking energy: -118.994 Base-Backbone interact. energy: -1.598 local terms energy: -130.458524 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -380.377408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.377408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.377408 (E_RNA) where: Base-Base interactions energy: -257.172 where: short stacking energy: -120.938 Base-Backbone interact. energy: -0.242 local terms energy: -122.963640 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -329.040970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.040970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.040970 (E_RNA) where: Base-Base interactions energy: -219.832 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.065 local terms energy: -109.144183 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -314.841513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.841513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.841513 (E_RNA) where: Base-Base interactions energy: -214.083 where: short stacking energy: -90.120 Base-Backbone interact. energy: -0.607 local terms energy: -100.151043 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -338.456124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.456124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.456124 (E_RNA) where: Base-Base interactions energy: -229.529 where: short stacking energy: -104.326 Base-Backbone interact. energy: -1.380 local terms energy: -107.546358 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -31.404 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: 319 Temperature: 1.200000 Total energy: -289.055413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.055413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.055413 (E_RNA) where: Base-Base interactions energy: -184.451 where: short stacking energy: -83.262 Base-Backbone interact. energy: -0.176 local terms energy: -104.428055 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -16.656 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: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -124.076004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.076004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.076004 (E_RNA) where: Base-Base interactions energy: -53.576 where: short stacking energy: -53.576 Base-Backbone interact. energy: -0.169 local terms energy: -70.331141 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -11.217 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -118.168821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.168821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.168821 (E_RNA) where: Base-Base interactions energy: -38.965 where: short stacking energy: -31.622 Base-Backbone interact. energy: -0.307 local terms energy: -78.896731 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -14.713 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: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -111.681822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.681822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.681822 (E_RNA) where: Base-Base interactions energy: -34.629 where: short stacking energy: -34.629 Base-Backbone interact. energy: -1.174 local terms energy: -75.878305 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -9.170 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -383.720371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.720371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.720371 (E_RNA) where: Base-Base interactions energy: -263.204 where: short stacking energy: -121.072 Base-Backbone interact. energy: -0.007 local terms energy: -120.509214 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -394.093621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.093621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.093621 (E_RNA) where: Base-Base interactions energy: -266.842 where: short stacking energy: -122.199 Base-Backbone interact. energy: -0.623 local terms energy: -126.628227 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -36.155 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: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -370.832791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.832791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.832791 (E_RNA) where: Base-Base interactions energy: -250.113 where: short stacking energy: -108.983 Base-Backbone interact. energy: -0.058 local terms energy: -120.661213 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -330.310004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.310004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.310004 (E_RNA) where: Base-Base interactions energy: -221.394 where: short stacking energy: -86.856 Base-Backbone interact. energy: -0.051 local terms energy: -108.864799 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -15.449 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: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -321.015608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.015608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.015608 (E_RNA) where: Base-Base interactions energy: -213.938 where: short stacking energy: -92.005 Base-Backbone interact. energy: -0.780 local terms energy: -106.297825 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -30.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -312.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.188429 (E_RNA) where: Base-Base interactions energy: -199.941 where: short stacking energy: -80.601 Base-Backbone interact. energy: 0.831 local terms energy: -113.077928 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -294.555868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.555868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.555868 (E_RNA) where: Base-Base interactions energy: -202.991 where: short stacking energy: -79.612 Base-Backbone interact. energy: 2.462 local terms energy: -94.026935 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -120.789230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.789230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.789230 (E_RNA) where: Base-Base interactions energy: -42.494 where: short stacking energy: -42.494 Base-Backbone interact. energy: 0.305 local terms energy: -78.600755 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -2.862 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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -106.997214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.997214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.997214 (E_RNA) where: Base-Base interactions energy: -33.718 where: short stacking energy: -30.556 Base-Backbone interact. energy: -0.305 local terms energy: -72.974349 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -3.129 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: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -104.593203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.593203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.593203 (E_RNA) where: Base-Base interactions energy: -39.435 where: short stacking energy: -21.250 Base-Backbone interact. energy: -0.301 local terms energy: -64.857236 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: 2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -393.272481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.272481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.272481 (E_RNA) where: Base-Base interactions energy: -268.989 where: short stacking energy: -123.768 Base-Backbone interact. energy: -0.717 local terms energy: -123.566537 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -379.435698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.435698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.435698 (E_RNA) where: Base-Base interactions energy: -256.916 where: short stacking energy: -108.498 Base-Backbone interact. energy: -0.393 local terms energy: -122.126600 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -380.928653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.928653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.928653 (E_RNA) where: Base-Base interactions energy: -268.989 where: short stacking energy: -113.405 Base-Backbone interact. energy: 1.635 local terms energy: -113.574504 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -335.303348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.303348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.303348 (E_RNA) where: Base-Base interactions energy: -225.951 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.097 local terms energy: -109.254755 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -330.524301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.524301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.524301 (E_RNA) where: Base-Base interactions energy: -220.360 where: short stacking energy: -88.579 Base-Backbone interact. energy: -0.943 local terms energy: -109.221046 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -304.287955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.287955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.287955 (E_RNA) where: Base-Base interactions energy: -200.772 where: short stacking energy: -76.231 Base-Backbone interact. energy: -0.558 local terms energy: -102.957121 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -309.295183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.295183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.295183 (E_RNA) where: Base-Base interactions energy: -202.696 where: short stacking energy: -90.018 Base-Backbone interact. energy: -0.168 local terms energy: -106.431492 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -25.910 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -131.712173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.712173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.712173 (E_RNA) where: Base-Base interactions energy: -47.288 where: short stacking energy: -39.406 Base-Backbone interact. energy: -0.509 local terms energy: -83.916111 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -7.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -108.503821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.503821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.503821 (E_RNA) where: Base-Base interactions energy: -37.847 where: short stacking energy: -40.247 Base-Backbone interact. energy: -0.555 local terms energy: -70.102663 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -111.848149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.848149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.848149 (E_RNA) where: Base-Base interactions energy: -42.163 where: short stacking energy: -37.946 Base-Backbone interact. energy: -0.878 local terms energy: -68.806540 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: 1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -383.954130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.954130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.954130 (E_RNA) where: Base-Base interactions energy: -266.658 where: short stacking energy: -106.202 Base-Backbone interact. energy: -0.237 local terms energy: -117.058805 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -388.999844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.999844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.999844 (E_RNA) where: Base-Base interactions energy: -260.934 where: short stacking energy: -114.673 Base-Backbone interact. energy: -0.410 local terms energy: -127.656106 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -371.498100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.498100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.498100 (E_RNA) where: Base-Base interactions energy: -261.671 where: short stacking energy: -120.533 Base-Backbone interact. energy: -0.001 local terms energy: -109.825960 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -319.602404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.602404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.602404 (E_RNA) where: Base-Base interactions energy: -215.371 where: short stacking energy: -88.611 Base-Backbone interact. energy: -0.006 local terms energy: -104.225846 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -28.346 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: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -333.643030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.643030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.643030 (E_RNA) where: Base-Base interactions energy: -217.122 where: short stacking energy: -93.723 Base-Backbone interact. energy: -0.946 local terms energy: -115.575340 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -275.480169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.480169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.480169 (E_RNA) where: Base-Base interactions energy: -182.218 where: short stacking energy: -75.749 Base-Backbone interact. energy: 0.247 local terms energy: -93.509562 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -301.062842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.062842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.062842 (E_RNA) where: Base-Base interactions energy: -202.356 where: short stacking energy: -81.429 Base-Backbone interact. energy: -0.114 local terms energy: -98.592725 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -114.117078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.117078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.117078 (E_RNA) where: Base-Base interactions energy: -45.940 where: short stacking energy: -34.591 Base-Backbone interact. energy: -0.318 local terms energy: -67.858924 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -5.514 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: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -113.235317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.235317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.235317 (E_RNA) where: Base-Base interactions energy: -38.239 where: short stacking energy: -38.239 Base-Backbone interact. energy: 0.842 local terms energy: -75.838922 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -106.465890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.465890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.465890 (E_RNA) where: Base-Base interactions energy: -43.632 where: short stacking energy: -43.385 Base-Backbone interact. energy: -0.328 local terms energy: -62.506426 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -391.758216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.758216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.758216 (E_RNA) where: Base-Base interactions energy: -268.003 where: short stacking energy: -123.281 Base-Backbone interact. energy: -0.650 local terms energy: -123.105215 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -37.338 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: 323 Temperature: 0.950000 Total energy: -383.460255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.460255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.460255 (E_RNA) where: Base-Base interactions energy: -256.164 where: short stacking energy: -112.316 Base-Backbone interact. energy: -1.070 local terms energy: -126.226970 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -35.462 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -371.560675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.560675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.560675 (E_RNA) where: Base-Base interactions energy: -255.642 where: short stacking energy: -111.616 Base-Backbone interact. energy: -0.619 local terms energy: -115.300213 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -35.207 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: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -331.630767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.630767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.630767 (E_RNA) where: Base-Base interactions energy: -221.592 where: short stacking energy: -100.928 Base-Backbone interact. energy: -0.485 local terms energy: -109.553190 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -330.774934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.774934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.774934 (E_RNA) where: Base-Base interactions energy: -230.272 where: short stacking energy: -87.218 Base-Backbone interact. energy: -0.437 local terms energy: -100.065941 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -315.832811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.832811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.832811 (E_RNA) where: Base-Base interactions energy: -219.204 where: short stacking energy: -95.552 Base-Backbone interact. energy: 1.536 local terms energy: -98.164621 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -15.805 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: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -249.284247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.284247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.284247 (E_RNA) where: Base-Base interactions energy: -153.311 where: short stacking energy: -75.679 Base-Backbone interact. energy: -0.392 local terms energy: -95.581752 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -135.757220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.757220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.757220 (E_RNA) where: Base-Base interactions energy: -60.165 where: short stacking energy: -36.199 Base-Backbone interact. energy: -0.312 local terms energy: -75.280682 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -10.549 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -133.487670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.487670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.487670 (E_RNA) where: Base-Base interactions energy: -61.905 where: short stacking energy: -44.457 Base-Backbone interact. energy: -1.415 local terms energy: -70.168625 where: bonds (distance) C4'-P energy: -9.682 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -104.642107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.642107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.642107 (E_RNA) where: Base-Base interactions energy: -35.081 where: short stacking energy: -23.387 Base-Backbone interact. energy: -0.221 local terms energy: -69.339777 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: 3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -394.157080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.157080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.157080 (E_RNA) where: Base-Base interactions energy: -269.963 where: short stacking energy: -123.916 Base-Backbone interact. energy: -0.038 local terms energy: -124.156067 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -384.552865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.552865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.552865 (E_RNA) where: Base-Base interactions energy: -257.051 where: short stacking energy: -114.526 Base-Backbone interact. energy: -0.792 local terms energy: -126.709126 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -37.560 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -385.497135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.497135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.497135 (E_RNA) where: Base-Base interactions energy: -269.641 where: short stacking energy: -124.457 Base-Backbone interact. energy: -0.015 local terms energy: -115.840984 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -344.992676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.992676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.992676 (E_RNA) where: Base-Base interactions energy: -234.642 where: short stacking energy: -100.117 Base-Backbone interact. energy: -0.245 local terms energy: -110.106054 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -344.081351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.081351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.081351 (E_RNA) where: Base-Base interactions energy: -234.755 where: short stacking energy: -100.725 Base-Backbone interact. energy: 1.154 local terms energy: -110.480840 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -27.022 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -314.055627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.055627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.055627 (E_RNA) where: Base-Base interactions energy: -219.746 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.063 local terms energy: -94.245775 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -268.867460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.867460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.867460 (E_RNA) where: Base-Base interactions energy: -179.714 where: short stacking energy: -81.171 Base-Backbone interact. energy: -0.333 local terms energy: -88.820420 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -114.819804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.819804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.819804 (E_RNA) where: Base-Base interactions energy: -46.156 where: short stacking energy: -37.503 Base-Backbone interact. energy: -0.182 local terms energy: -68.481917 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -125.733611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.733611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.733611 (E_RNA) where: Base-Base interactions energy: -47.954 where: short stacking energy: -47.121 Base-Backbone interact. energy: -0.155 local terms energy: -77.624276 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -10.818 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -117.476246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.476246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.476246 (E_RNA) where: Base-Base interactions energy: -61.680 where: short stacking energy: -40.358 Base-Backbone interact. energy: 0.949 local terms energy: -56.745038 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -1.598 tors. eta vs tors. theta energy: 1.791 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -378.207072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.207072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.207072 (E_RNA) where: Base-Base interactions energy: -251.409 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.626 local terms energy: -126.171934 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -385.443357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.443357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.443357 (E_RNA) where: Base-Base interactions energy: -263.261 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.014 local terms energy: -122.167929 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -37.116 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -380.364770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.364770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.364770 (E_RNA) where: Base-Base interactions energy: -256.366 where: short stacking energy: -113.012 Base-Backbone interact. energy: -1.670 local terms energy: -122.328726 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -316.010182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.010182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.010182 (E_RNA) where: Base-Base interactions energy: -215.553 where: short stacking energy: -88.168 Base-Backbone interact. energy: -0.154 local terms energy: -100.302822 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -338.095559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.095559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.095559 (E_RNA) where: Base-Base interactions energy: -237.727 where: short stacking energy: -93.061 Base-Backbone interact. energy: -0.137 local terms energy: -100.231577 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -25.737 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: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -342.822903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.822903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.822903 (E_RNA) where: Base-Base interactions energy: -229.236 where: short stacking energy: -95.870 Base-Backbone interact. energy: -0.026 local terms energy: -113.560608 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -31.589 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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -271.266463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.266463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.266463 (E_RNA) where: Base-Base interactions energy: -179.473 where: short stacking energy: -71.838 Base-Backbone interact. energy: -0.416 local terms energy: -91.377845 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -119.238080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.238080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.238080 (E_RNA) where: Base-Base interactions energy: -45.274 where: short stacking energy: -36.204 Base-Backbone interact. energy: -0.646 local terms energy: -73.317273 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -8.446 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: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -114.534222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.534222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.534222 (E_RNA) where: Base-Base interactions energy: -38.104 where: short stacking energy: -38.104 Base-Backbone interact. energy: -0.118 local terms energy: -76.312361 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -6.086 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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -101.152317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.152317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.152317 (E_RNA) where: Base-Base interactions energy: -47.148 where: short stacking energy: -39.314 Base-Backbone interact. energy: -0.310 local terms energy: -53.694374 where: bonds (distance) C4'-P energy: -8.970 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -389.502832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.502832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.502832 (E_RNA) where: Base-Base interactions energy: -268.617 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.391 local terms energy: -120.494086 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -378.664409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.664409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.664409 (E_RNA) where: Base-Base interactions energy: -250.809 where: short stacking energy: -112.573 Base-Backbone interact. energy: -1.422 local terms energy: -126.433717 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -35.129 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -375.968805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.968805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.968805 (E_RNA) where: Base-Base interactions energy: -247.789 where: short stacking energy: -115.535 Base-Backbone interact. energy: -0.118 local terms energy: -128.061595 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -33.057 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: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -321.079652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.079652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.079652 (E_RNA) where: Base-Base interactions energy: -214.081 where: short stacking energy: -91.301 Base-Backbone interact. energy: 0.429 local terms energy: -107.427573 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -333.468029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.468029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.468029 (E_RNA) where: Base-Base interactions energy: -222.679 where: short stacking energy: -104.615 Base-Backbone interact. energy: 1.231 local terms energy: -112.019836 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -321.679937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.679937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.679937 (E_RNA) where: Base-Base interactions energy: -212.148 where: short stacking energy: -92.980 Base-Backbone interact. energy: -0.174 local terms energy: -109.357772 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -276.916832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.916832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.916832 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -79.617 Base-Backbone interact. energy: -0.442 local terms energy: -87.391866 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -128.073891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.073891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.073891 (E_RNA) where: Base-Base interactions energy: -47.705 where: short stacking energy: -46.416 Base-Backbone interact. energy: 1.146 local terms energy: -81.514969 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -115.749365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.749365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.749365 (E_RNA) where: Base-Base interactions energy: -39.634 where: short stacking energy: -37.625 Base-Backbone interact. energy: 0.262 local terms energy: -76.377348 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -4.051 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -113.458221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.458221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.458221 (E_RNA) where: Base-Base interactions energy: -42.754 where: short stacking energy: -37.851 Base-Backbone interact. energy: 0.653 local terms energy: -71.357777 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -397.892289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.892289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.892289 (E_RNA) where: Base-Base interactions energy: -267.153 where: short stacking energy: -117.162 Base-Backbone interact. energy: -0.002 local terms energy: -130.738209 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -37.080 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: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -383.024300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.024300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.024300 (E_RNA) where: Base-Base interactions energy: -266.952 where: short stacking energy: -120.838 Base-Backbone interact. energy: -0.729 local terms energy: -115.343133 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -34.159 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: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -382.496309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.496309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.496309 (E_RNA) where: Base-Base interactions energy: -251.680 where: short stacking energy: -119.442 Base-Backbone interact. energy: -0.041 local terms energy: -130.775197 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -338.100415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.100415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.100415 (E_RNA) where: Base-Base interactions energy: -230.071 where: short stacking energy: -100.229 Base-Backbone interact. energy: -0.297 local terms energy: -107.732735 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -314.800664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.800664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.800664 (E_RNA) where: Base-Base interactions energy: -209.759 where: short stacking energy: -85.100 Base-Backbone interact. energy: -1.517 local terms energy: -103.524924 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -293.730211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.730211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.730211 (E_RNA) where: Base-Base interactions energy: -198.866 where: short stacking energy: -89.485 Base-Backbone interact. energy: -1.407 local terms energy: -93.457455 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -323.093474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.093474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.093474 (E_RNA) where: Base-Base interactions energy: -225.813 where: short stacking energy: -94.562 Base-Backbone interact. energy: 0.849 local terms energy: -98.129295 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -117.941709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.941709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.941709 (E_RNA) where: Base-Base interactions energy: -42.518 where: short stacking energy: -27.747 Base-Backbone interact. energy: -1.022 local terms energy: -74.401037 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -112.590663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.590663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.590663 (E_RNA) where: Base-Base interactions energy: -46.537 where: short stacking energy: -42.938 Base-Backbone interact. energy: 1.545 local terms energy: -67.598777 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -103.228259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.228259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.228259 (E_RNA) where: Base-Base interactions energy: -40.313 where: short stacking energy: -21.151 Base-Backbone interact. energy: 1.604 local terms energy: -64.519843 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -391.771250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.771250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.771250 (E_RNA) where: Base-Base interactions energy: -264.591 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.190 local terms energy: -126.989811 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -33.955 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -380.930790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.930790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.930790 (E_RNA) where: Base-Base interactions energy: -260.687 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.614 local terms energy: -119.630028 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -373.614402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.614402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.614402 (E_RNA) where: Base-Base interactions energy: -250.988 where: short stacking energy: -109.246 Base-Backbone interact. energy: -0.002 local terms energy: -122.624343 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -341.784297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.784297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.784297 (E_RNA) where: Base-Base interactions energy: -222.257 where: short stacking energy: -96.040 Base-Backbone interact. energy: -0.116 local terms energy: -119.410824 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -29.032 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: 328 Temperature: 1.100000 Total energy: -316.791158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.791158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.791158 (E_RNA) where: Base-Base interactions energy: -208.529 where: short stacking energy: -90.990 Base-Backbone interact. energy: -0.105 local terms energy: -108.157505 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -299.020700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.020700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.020700 (E_RNA) where: Base-Base interactions energy: -209.169 where: short stacking energy: -90.289 Base-Backbone interact. energy: -0.255 local terms energy: -89.596167 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -269.832460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.832460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.832460 (E_RNA) where: Base-Base interactions energy: -186.984 where: short stacking energy: -71.047 Base-Backbone interact. energy: -0.505 local terms energy: -82.343196 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -16.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -131.211366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.211366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.211366 (E_RNA) where: Base-Base interactions energy: -53.357 where: short stacking energy: -43.579 Base-Backbone interact. energy: -0.096 local terms energy: -77.758647 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -5.941 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: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -128.295611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.295611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.295611 (E_RNA) where: Base-Base interactions energy: -51.315 where: short stacking energy: -31.608 Base-Backbone interact. energy: -0.288 local terms energy: -76.692449 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -114.421881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.421881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.421881 (E_RNA) where: Base-Base interactions energy: -49.652 where: short stacking energy: -31.505 Base-Backbone interact. energy: -0.023 local terms energy: -64.747184 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -389.789245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.789245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.789245 (E_RNA) where: Base-Base interactions energy: -259.221 where: short stacking energy: -117.868 Base-Backbone interact. energy: -1.163 local terms energy: -129.405065 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -387.591070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.591070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.591070 (E_RNA) where: Base-Base interactions energy: -272.504 where: short stacking energy: -123.051 Base-Backbone interact. energy: -0.164 local terms energy: -114.922683 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -364.231105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.231105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.231105 (E_RNA) where: Base-Base interactions energy: -243.348 where: short stacking energy: -117.051 Base-Backbone interact. energy: -0.010 local terms energy: -120.873039 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -335.666910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.666910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.666910 (E_RNA) where: Base-Base interactions energy: -219.617 where: short stacking energy: -97.112 Base-Backbone interact. energy: -0.988 local terms energy: -115.062021 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -331.359553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.359553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.359553 (E_RNA) where: Base-Base interactions energy: -224.657 where: short stacking energy: -97.925 Base-Backbone interact. energy: -0.382 local terms energy: -106.320083 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -305.739588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.739588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.739588 (E_RNA) where: Base-Base interactions energy: -199.183 where: short stacking energy: -82.999 Base-Backbone interact. energy: -0.266 local terms energy: -106.290384 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -235.735174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.735174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.735174 (E_RNA) where: Base-Base interactions energy: -148.685 where: short stacking energy: -60.469 Base-Backbone interact. energy: -0.260 local terms energy: -86.790145 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -14.545 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: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -127.606936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.606936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.606936 (E_RNA) where: Base-Base interactions energy: -47.826 where: short stacking energy: -35.512 Base-Backbone interact. energy: 0.952 local terms energy: -80.733112 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -3.525 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: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -120.339660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.339660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.339660 (E_RNA) where: Base-Base interactions energy: -51.157 where: short stacking energy: -42.209 Base-Backbone interact. energy: 0.116 local terms energy: -69.298026 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: 1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -110.683159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.683159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.683159 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -31.187 Base-Backbone interact. energy: -0.485 local terms energy: -71.871021 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: 1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -399.417141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.417141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.417141 (E_RNA) where: Base-Base interactions energy: -266.543 where: short stacking energy: -125.149 Base-Backbone interact. energy: 0.576 local terms energy: -133.450352 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -384.599588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.599588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.599588 (E_RNA) where: Base-Base interactions energy: -260.302 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.320 local terms energy: -123.976928 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -38.277 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: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -365.771892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.771892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.771892 (E_RNA) where: Base-Base interactions energy: -247.603 where: short stacking energy: -108.781 Base-Backbone interact. energy: -0.149 local terms energy: -118.019796 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -339.248898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.248898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.248898 (E_RNA) where: Base-Base interactions energy: -234.206 where: short stacking energy: -101.519 Base-Backbone interact. energy: -0.218 local terms energy: -104.825006 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -321.941358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.941358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.941358 (E_RNA) where: Base-Base interactions energy: -208.914 where: short stacking energy: -100.887 Base-Backbone interact. energy: -0.159 local terms energy: -112.868222 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -29.146 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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -285.763244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.763244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.763244 (E_RNA) where: Base-Base interactions energy: -199.195 where: short stacking energy: -76.321 Base-Backbone interact. energy: -1.117 local terms energy: -85.450457 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -18.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -220.498951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.498951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.498951 (E_RNA) where: Base-Base interactions energy: -131.439 where: short stacking energy: -52.819 Base-Backbone interact. energy: -0.791 local terms energy: -88.269403 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -111.594309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.594309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.594309 (E_RNA) where: Base-Base interactions energy: -42.771 where: short stacking energy: -41.803 Base-Backbone interact. energy: 0.445 local terms energy: -69.268287 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -109.800648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.800648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.800648 (E_RNA) where: Base-Base interactions energy: -44.531 where: short stacking energy: -28.088 Base-Backbone interact. energy: -0.102 local terms energy: -65.167505 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: 3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -108.612427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.612427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.612427 (E_RNA) where: Base-Base interactions energy: -38.817 where: short stacking energy: -38.817 Base-Backbone interact. energy: -0.929 local terms energy: -68.866645 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -389.829301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.829301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.829301 (E_RNA) where: Base-Base interactions energy: -266.163 where: short stacking energy: -125.471 Base-Backbone interact. energy: -1.021 local terms energy: -122.645175 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -404.734308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.734308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.734308 (E_RNA) where: Base-Base interactions energy: -271.597 where: short stacking energy: -125.642 Base-Backbone interact. energy: -0.672 local terms energy: -132.464769 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -39.266 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: 331 Temperature: 1.000000 Total energy: -377.353348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.353348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.353348 (E_RNA) where: Base-Base interactions energy: -256.435 where: short stacking energy: -121.038 Base-Backbone interact. energy: -0.872 local terms energy: -120.046241 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -326.193687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.193687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.193687 (E_RNA) where: Base-Base interactions energy: -228.826 where: short stacking energy: -92.592 Base-Backbone interact. energy: -0.268 local terms energy: -97.099500 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -347.919069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.919069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.919069 (E_RNA) where: Base-Base interactions energy: -234.967 where: short stacking energy: -95.184 Base-Backbone interact. energy: -0.547 local terms energy: -112.404074 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -299.042450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.042450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.042450 (E_RNA) where: Base-Base interactions energy: -195.543 where: short stacking energy: -85.890 Base-Backbone interact. energy: -0.117 local terms energy: -103.382105 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -214.992533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.992533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.992533 (E_RNA) where: Base-Base interactions energy: -126.053 where: short stacking energy: -59.785 Base-Backbone interact. energy: -1.093 local terms energy: -87.846218 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -129.354039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.354039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.354039 (E_RNA) where: Base-Base interactions energy: -42.435 where: short stacking energy: -36.187 Base-Backbone interact. energy: -0.278 local terms energy: -86.641568 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -118.760680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.760680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.760680 (E_RNA) where: Base-Base interactions energy: -40.747 where: short stacking energy: -39.606 Base-Backbone interact. energy: -0.575 local terms energy: -77.438690 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -4.399 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -100.897711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.897711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.897711 (E_RNA) where: Base-Base interactions energy: -32.297 where: short stacking energy: -22.067 Base-Backbone interact. energy: -0.186 local terms energy: -68.415422 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: 10.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -383.308934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.308934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.308934 (E_RNA) where: Base-Base interactions energy: -255.042 where: short stacking energy: -113.553 Base-Backbone interact. energy: -1.078 local terms energy: -127.189328 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -36.332 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -392.019005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.019005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.019005 (E_RNA) where: Base-Base interactions energy: -267.403 where: short stacking energy: -117.526 Base-Backbone interact. energy: -0.781 local terms energy: -123.834804 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -381.937409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.937409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.937409 (E_RNA) where: Base-Base interactions energy: -254.375 where: short stacking energy: -122.087 Base-Backbone interact. energy: -0.833 local terms energy: -126.729405 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -311.879495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.879495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.879495 (E_RNA) where: Base-Base interactions energy: -202.031 where: short stacking energy: -76.296 Base-Backbone interact. energy: -0.186 local terms energy: -109.662036 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -331.516142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.516142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.516142 (E_RNA) where: Base-Base interactions energy: -231.938 where: short stacking energy: -95.430 Base-Backbone interact. energy: -0.010 local terms energy: -99.568045 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -27.217 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -307.318541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.318541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.318541 (E_RNA) where: Base-Base interactions energy: -205.549 where: short stacking energy: -85.138 Base-Backbone interact. energy: -0.398 local terms energy: -101.371336 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -24.780 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: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -220.571197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.571197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.571197 (E_RNA) where: Base-Base interactions energy: -141.663 where: short stacking energy: -68.574 Base-Backbone interact. energy: 2.170 local terms energy: -81.077596 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -12.506 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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -156.656515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.656515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.656515 (E_RNA) where: Base-Base interactions energy: -65.807 where: short stacking energy: -54.997 Base-Backbone interact. energy: 0.150 local terms energy: -90.999286 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -14.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -118.779134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.779134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.779134 (E_RNA) where: Base-Base interactions energy: -39.953 where: short stacking energy: -34.383 Base-Backbone interact. energy: -0.947 local terms energy: -77.878799 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -7.702 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -102.602066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.602066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.602066 (E_RNA) where: Base-Base interactions energy: -37.128 where: short stacking energy: -37.895 Base-Backbone interact. energy: 0.056 local terms energy: -65.530159 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: 3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -392.640367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.640367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.640367 (E_RNA) where: Base-Base interactions energy: -266.375 where: short stacking energy: -122.609 Base-Backbone interact. energy: -0.317 local terms energy: -125.947808 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -380.972348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.972348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.972348 (E_RNA) where: Base-Base interactions energy: -260.244 where: short stacking energy: -111.827 Base-Backbone interact. energy: -1.091 local terms energy: -119.637552 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -386.288173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.288173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.288173 (E_RNA) where: Base-Base interactions energy: -259.571 where: short stacking energy: -121.710 Base-Backbone interact. energy: -0.280 local terms energy: -126.436822 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -334.526332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.526332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.526332 (E_RNA) where: Base-Base interactions energy: -227.428 where: short stacking energy: -103.520 Base-Backbone interact. energy: -0.033 local terms energy: -107.065031 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -30.256 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: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -327.037309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.037309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.037309 (E_RNA) where: Base-Base interactions energy: -217.760 where: short stacking energy: -105.049 Base-Backbone interact. energy: -0.062 local terms energy: -109.215377 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -34.719 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: 333 Temperature: 1.150000 Total energy: -321.868116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.868116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.868116 (E_RNA) where: Base-Base interactions energy: -211.279 where: short stacking energy: -85.551 Base-Backbone interact. energy: -0.110 local terms energy: -110.478998 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -218.379332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.379332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.379332 (E_RNA) where: Base-Base interactions energy: -146.472 where: short stacking energy: -59.707 Base-Backbone interact. energy: 0.313 local terms energy: -72.220416 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -6.348 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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -123.580603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.580603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.580603 (E_RNA) where: Base-Base interactions energy: -48.985 where: short stacking energy: -42.119 Base-Backbone interact. energy: 0.450 local terms energy: -75.045431 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -111.909563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.909563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.909563 (E_RNA) where: Base-Base interactions energy: -38.916 where: short stacking energy: -36.022 Base-Backbone interact. energy: -0.086 local terms energy: -72.908049 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -3.623 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -118.302861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.302861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.302861 (E_RNA) where: Base-Base interactions energy: -51.806 where: short stacking energy: -26.501 Base-Backbone interact. energy: -1.502 local terms energy: -64.995426 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -15.200 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: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -389.986256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.986256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.986256 (E_RNA) where: Base-Base interactions energy: -262.582 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.570 local terms energy: -126.833748 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -378.648389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.648389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.648389 (E_RNA) where: Base-Base interactions energy: -251.422 where: short stacking energy: -115.301 Base-Backbone interact. energy: -0.108 local terms energy: -127.118349 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -379.478133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.478133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.478133 (E_RNA) where: Base-Base interactions energy: -252.494 where: short stacking energy: -109.685 Base-Backbone interact. energy: -0.003 local terms energy: -126.981552 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -35.945 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: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -340.435564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.435564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.435564 (E_RNA) where: Base-Base interactions energy: -235.272 where: short stacking energy: -91.363 Base-Backbone interact. energy: -0.057 local terms energy: -105.105911 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -339.350006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.350006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.350006 (E_RNA) where: Base-Base interactions energy: -230.255 where: short stacking energy: -100.281 Base-Backbone interact. energy: -0.312 local terms energy: -108.783241 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -298.166968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.166968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.166968 (E_RNA) where: Base-Base interactions energy: -197.596 where: short stacking energy: -80.290 Base-Backbone interact. energy: -1.028 local terms energy: -99.543071 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -19.239 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: 334 Temperature: 1.200000 Total energy: -234.443756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.443756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.443756 (E_RNA) where: Base-Base interactions energy: -140.845 where: short stacking energy: -73.310 Base-Backbone interact. energy: -0.992 local terms energy: -92.606497 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -120.583762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.583762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.583762 (E_RNA) where: Base-Base interactions energy: -51.823 where: short stacking energy: -42.340 Base-Backbone interact. energy: -0.985 local terms energy: -67.775662 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -8.499 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: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -126.317337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.317337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.317337 (E_RNA) where: Base-Base interactions energy: -60.986 where: short stacking energy: -40.096 Base-Backbone interact. energy: 2.809 local terms energy: -68.140758 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -116.918093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.918093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.918093 (E_RNA) where: Base-Base interactions energy: -44.570 where: short stacking energy: -36.106 Base-Backbone interact. energy: -0.111 local terms energy: -72.237431 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -389.252367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.252367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.252367 (E_RNA) where: Base-Base interactions energy: -263.359 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.049 local terms energy: -125.844028 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -388.527234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.527234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.527234 (E_RNA) where: Base-Base interactions energy: -261.763 where: short stacking energy: -113.059 Base-Backbone interact. energy: -0.000 local terms energy: -126.763663 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -364.198897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.198897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.198897 (E_RNA) where: Base-Base interactions energy: -251.995 where: short stacking energy: -116.613 Base-Backbone interact. energy: -0.002 local terms energy: -112.202093 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -344.642500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.642500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.642500 (E_RNA) where: Base-Base interactions energy: -228.737 where: short stacking energy: -95.522 Base-Backbone interact. energy: -1.870 local terms energy: -114.035895 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -316.168664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.168664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.168664 (E_RNA) where: Base-Base interactions energy: -213.046 where: short stacking energy: -96.621 Base-Backbone interact. energy: -0.668 local terms energy: -102.455209 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -292.982005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.982005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.982005 (E_RNA) where: Base-Base interactions energy: -185.298 where: short stacking energy: -71.051 Base-Backbone interact. energy: -0.026 local terms energy: -107.657646 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -263.704942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.704942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.704942 (E_RNA) where: Base-Base interactions energy: -158.943 where: short stacking energy: -78.291 Base-Backbone interact. energy: -0.626 local terms energy: -104.136115 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -147.187865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.187865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.187865 (E_RNA) where: Base-Base interactions energy: -73.696 where: short stacking energy: -45.978 Base-Backbone interact. energy: -0.494 local terms energy: -72.997983 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -11.294 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: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -118.713051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.713051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.713051 (E_RNA) where: Base-Base interactions energy: -40.265 where: short stacking energy: -34.236 Base-Backbone interact. energy: -0.070 local terms energy: -78.377895 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -108.163231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.163231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.163231 (E_RNA) where: Base-Base interactions energy: -38.739 where: short stacking energy: -34.505 Base-Backbone interact. energy: 0.102 local terms energy: -69.525703 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -3.230 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -398.294733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.294733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.294733 (E_RNA) where: Base-Base interactions energy: -280.304 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.000 local terms energy: -117.989868 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -380.040176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.040176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.040176 (E_RNA) where: Base-Base interactions energy: -263.337 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.163 local terms energy: -116.540981 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -382.896421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.896421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.896421 (E_RNA) where: Base-Base interactions energy: -264.719 where: short stacking energy: -109.801 Base-Backbone interact. energy: -0.010 local terms energy: -118.167209 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -34.163 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: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -350.900899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.900899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.900899 (E_RNA) where: Base-Base interactions energy: -234.808 where: short stacking energy: -97.411 Base-Backbone interact. energy: -0.191 local terms energy: -115.901196 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -325.542536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.542536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.542536 (E_RNA) where: Base-Base interactions energy: -213.046 where: short stacking energy: -92.053 Base-Backbone interact. energy: -0.669 local terms energy: -111.828007 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -27.706 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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -330.406484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.406484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.406484 (E_RNA) where: Base-Base interactions energy: -220.106 where: short stacking energy: -99.717 Base-Backbone interact. energy: -0.372 local terms energy: -109.927916 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -299.383821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.383821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.383821 (E_RNA) where: Base-Base interactions energy: -201.599 where: short stacking energy: -82.456 Base-Backbone interact. energy: -0.130 local terms energy: -97.654638 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -23.549 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: 336 Temperature: 1.250000 Total energy: -158.220763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.220763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.220763 (E_RNA) where: Base-Base interactions energy: -88.706 where: short stacking energy: -44.097 Base-Backbone interact. energy: -0.508 local terms energy: -69.007232 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -116.136130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.136130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.136130 (E_RNA) where: Base-Base interactions energy: -51.152 where: short stacking energy: -38.467 Base-Backbone interact. energy: 2.623 local terms energy: -67.607225 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -111.537785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.537785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.537785 (E_RNA) where: Base-Base interactions energy: -31.562 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.963 local terms energy: -79.012676 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: 0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -387.425484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.425484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.425484 (E_RNA) where: Base-Base interactions energy: -269.097 where: short stacking energy: -122.315 Base-Backbone interact. energy: -0.727 local terms energy: -117.601201 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -384.155311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.155311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.155311 (E_RNA) where: Base-Base interactions energy: -262.451 where: short stacking energy: -119.309 Base-Backbone interact. energy: -0.013 local terms energy: -121.691531 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -375.843002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.843002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.843002 (E_RNA) where: Base-Base interactions energy: -259.270 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.083 local terms energy: -116.490266 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -341.658637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.658637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.658637 (E_RNA) where: Base-Base interactions energy: -233.474 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.153 local terms energy: -108.032370 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -30.559 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: 337 Temperature: 1.100000 Total energy: -306.655880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.655880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.655880 (E_RNA) where: Base-Base interactions energy: -199.952 where: short stacking energy: -92.505 Base-Backbone interact. energy: -0.014 local terms energy: -106.690120 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -323.262328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.262328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.262328 (E_RNA) where: Base-Base interactions energy: -215.745 where: short stacking energy: -93.695 Base-Backbone interact. energy: -0.086 local terms energy: -107.431589 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -31.080 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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -319.458248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.458248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.458248 (E_RNA) where: Base-Base interactions energy: -213.452 where: short stacking energy: -87.893 Base-Backbone interact. energy: -0.461 local terms energy: -105.545697 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -113.867172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.867172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.867172 (E_RNA) where: Base-Base interactions energy: -35.437 where: short stacking energy: -31.151 Base-Backbone interact. energy: -0.223 local terms energy: -78.207641 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.079 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: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -110.645510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.645510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.645510 (E_RNA) where: Base-Base interactions energy: -37.506 where: short stacking energy: -33.431 Base-Backbone interact. energy: 2.249 local terms energy: -75.388576 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -105.843147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.843147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.843147 (E_RNA) where: Base-Base interactions energy: -29.274 where: short stacking energy: -27.437 Base-Backbone interact. energy: -1.499 local terms energy: -75.069444 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: 2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -392.841873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.841873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.841873 (E_RNA) where: Base-Base interactions energy: -259.490 where: short stacking energy: -118.633 Base-Backbone interact. energy: -0.616 local terms energy: -132.735887 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -379.896497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.896497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.896497 (E_RNA) where: Base-Base interactions energy: -261.591 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.243 local terms energy: -118.063061 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -377.820466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.820466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.820466 (E_RNA) where: Base-Base interactions energy: -258.204 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.027 local terms energy: -119.589241 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -349.933803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.933803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.933803 (E_RNA) where: Base-Base interactions energy: -238.793 where: short stacking energy: -102.487 Base-Backbone interact. energy: -0.069 local terms energy: -111.071158 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -334.421234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.421234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.421234 (E_RNA) where: Base-Base interactions energy: -229.907 where: short stacking energy: -94.772 Base-Backbone interact. energy: -0.123 local terms energy: -104.390478 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -299.337177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.337177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.337177 (E_RNA) where: Base-Base interactions energy: -193.159 where: short stacking energy: -78.787 Base-Backbone interact. energy: -1.028 local terms energy: -105.150315 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -22.134 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: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -302.096350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.096350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.096350 (E_RNA) where: Base-Base interactions energy: -202.254 where: short stacking energy: -73.659 Base-Backbone interact. energy: -0.288 local terms energy: -99.553862 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -112.370215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.370215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.370215 (E_RNA) where: Base-Base interactions energy: -45.340 where: short stacking energy: -31.446 Base-Backbone interact. energy: 0.160 local terms energy: -67.190096 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -1.552 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -105.194265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.194265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.194265 (E_RNA) where: Base-Base interactions energy: -35.626 where: short stacking energy: -35.626 Base-Backbone interact. energy: -0.110 local terms energy: -69.457545 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -116.235832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.235832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.235832 (E_RNA) where: Base-Base interactions energy: -42.280 where: short stacking energy: -31.743 Base-Backbone interact. energy: 2.115 local terms energy: -76.070763 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -394.588467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.588467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.588467 (E_RNA) where: Base-Base interactions energy: -261.267 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.796 local terms energy: -132.525792 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -394.928587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.928587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.928587 (E_RNA) where: Base-Base interactions energy: -273.545 where: short stacking energy: -116.736 Base-Backbone interact. energy: -0.302 local terms energy: -121.081327 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -393.284086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.284086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.284086 (E_RNA) where: Base-Base interactions energy: -264.570 where: short stacking energy: -113.322 Base-Backbone interact. energy: -0.843 local terms energy: -127.870800 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -350.881186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.881186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.881186 (E_RNA) where: Base-Base interactions energy: -238.044 where: short stacking energy: -103.367 Base-Backbone interact. energy: -0.138 local terms energy: -112.699375 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -326.527769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.527769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.527769 (E_RNA) where: Base-Base interactions energy: -225.605 where: short stacking energy: -81.360 Base-Backbone interact. energy: -0.155 local terms energy: -100.768481 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -329.045012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.045012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.045012 (E_RNA) where: Base-Base interactions energy: -229.478 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.260 local terms energy: -99.307330 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -280.147917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.147917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.147917 (E_RNA) where: Base-Base interactions energy: -187.449 where: short stacking energy: -85.315 Base-Backbone interact. energy: -0.341 local terms energy: -92.357414 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -22.837 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: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -126.936271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.936271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.936271 (E_RNA) where: Base-Base interactions energy: -58.901 where: short stacking energy: -35.522 Base-Backbone interact. energy: -0.303 local terms energy: -67.732172 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -2.908 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: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -105.501842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.501842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.501842 (E_RNA) where: Base-Base interactions energy: -46.244 where: short stacking energy: -38.589 Base-Backbone interact. energy: -0.828 local terms energy: -58.429381 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: 0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -111.647450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.647450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.647450 (E_RNA) where: Base-Base interactions energy: -37.719 where: short stacking energy: -29.652 Base-Backbone interact. energy: 6.270 local terms energy: -80.198538 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -395.666740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.666740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.666740 (E_RNA) where: Base-Base interactions energy: -269.423 where: short stacking energy: -123.586 Base-Backbone interact. energy: -0.331 local terms energy: -125.912501 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -37.519 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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -387.575131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.575131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.575131 (E_RNA) where: Base-Base interactions energy: -262.834 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.180 local terms energy: -124.561521 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -383.331973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.331973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.331973 (E_RNA) where: Base-Base interactions energy: -259.276 where: short stacking energy: -119.967 Base-Backbone interact. energy: -0.382 local terms energy: -123.673696 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -348.092361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.092361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.092361 (E_RNA) where: Base-Base interactions energy: -227.518 where: short stacking energy: -96.644 Base-Backbone interact. energy: -0.209 local terms energy: -120.364683 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -338.013301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.013301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.013301 (E_RNA) where: Base-Base interactions energy: -222.140 where: short stacking energy: -100.432 Base-Backbone interact. energy: -0.853 local terms energy: -115.021118 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -327.554081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.554081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.554081 (E_RNA) where: Base-Base interactions energy: -214.666 where: short stacking energy: -90.797 Base-Backbone interact. energy: -0.016 local terms energy: -112.871698 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -29.031 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: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -265.847794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.847794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.847794 (E_RNA) where: Base-Base interactions energy: -173.254 where: short stacking energy: -82.168 Base-Backbone interact. energy: -0.326 local terms energy: -92.267706 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -18.794 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: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -140.890846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.890846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.890846 (E_RNA) where: Base-Base interactions energy: -68.219 where: short stacking energy: -44.100 Base-Backbone interact. energy: -0.081 local terms energy: -72.590660 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -120.363260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.363260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.363260 (E_RNA) where: Base-Base interactions energy: -38.545 where: short stacking energy: -39.685 Base-Backbone interact. energy: -0.956 local terms energy: -80.862193 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: 2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -121.652338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.652338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.652338 (E_RNA) where: Base-Base interactions energy: -40.316 where: short stacking energy: -34.762 Base-Backbone interact. energy: -0.503 local terms energy: -80.833562 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -13.103 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: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -387.539523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.539523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.539523 (E_RNA) where: Base-Base interactions energy: -256.958 where: short stacking energy: -122.762 Base-Backbone interact. energy: -0.017 local terms energy: -130.565362 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -391.881984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.881984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.881984 (E_RNA) where: Base-Base interactions energy: -265.968 where: short stacking energy: -120.529 Base-Backbone interact. energy: 0.371 local terms energy: -126.284558 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -371.571784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.571784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.571784 (E_RNA) where: Base-Base interactions energy: -246.890 where: short stacking energy: -114.792 Base-Backbone interact. energy: -0.002 local terms energy: -124.679592 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -353.496411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.496411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.496411 (E_RNA) where: Base-Base interactions energy: -236.811 where: short stacking energy: -97.775 Base-Backbone interact. energy: -0.586 local terms energy: -116.098705 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -328.266704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.266704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.266704 (E_RNA) where: Base-Base interactions energy: -223.032 where: short stacking energy: -90.268 Base-Backbone interact. energy: -0.817 local terms energy: -104.418058 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -25.533 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: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -322.473430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.473430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.473430 (E_RNA) where: Base-Base interactions energy: -213.012 where: short stacking energy: -88.249 Base-Backbone interact. energy: 0.276 local terms energy: -109.736925 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -300.050620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.050620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.050620 (E_RNA) where: Base-Base interactions energy: -203.365 where: short stacking energy: -81.458 Base-Backbone interact. energy: -0.006 local terms energy: -96.679401 where: bonds (distance) C4'-P energy: -6.091 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -168.606382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.606382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.606382 (E_RNA) where: Base-Base interactions energy: -91.740 where: short stacking energy: -42.807 Base-Backbone interact. energy: 0.035 local terms energy: -76.902027 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -126.823665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.823665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.823665 (E_RNA) where: Base-Base interactions energy: -46.280 where: short stacking energy: -31.120 Base-Backbone interact. energy: -1.331 local terms energy: -79.212443 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -8.189 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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -112.256043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.256043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.256043 (E_RNA) where: Base-Base interactions energy: -37.015 where: short stacking energy: -34.826 Base-Backbone interact. energy: -0.143 local terms energy: -75.098610 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -402.857816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.857816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.857816 (E_RNA) where: Base-Base interactions energy: -273.365 where: short stacking energy: -125.266 Base-Backbone interact. energy: -0.005 local terms energy: -129.487827 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -386.784898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.784898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.784898 (E_RNA) where: Base-Base interactions energy: -262.065 where: short stacking energy: -110.449 Base-Backbone interact. energy: -0.002 local terms energy: -124.718685 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -373.262919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.262919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.262919 (E_RNA) where: Base-Base interactions energy: -252.408 where: short stacking energy: -116.255 Base-Backbone interact. energy: -0.121 local terms energy: -120.733757 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -32.434 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: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -345.536368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.536368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.536368 (E_RNA) where: Base-Base interactions energy: -227.114 where: short stacking energy: -101.711 Base-Backbone interact. energy: -0.600 local terms energy: -117.822265 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -332.454586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.454586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.454586 (E_RNA) where: Base-Base interactions energy: -231.261 where: short stacking energy: -107.958 Base-Backbone interact. energy: -0.072 local terms energy: -101.121481 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -31.162 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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -315.569213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.569213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.569213 (E_RNA) where: Base-Base interactions energy: -213.876 where: short stacking energy: -82.474 Base-Backbone interact. energy: -0.410 local terms energy: -101.283954 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -25.996 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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -298.666108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.666108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.666108 (E_RNA) where: Base-Base interactions energy: -205.866 where: short stacking energy: -85.343 Base-Backbone interact. energy: -0.695 local terms energy: -92.104450 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -23.718 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: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -123.901693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.901693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.901693 (E_RNA) where: Base-Base interactions energy: -47.612 where: short stacking energy: -46.935 Base-Backbone interact. energy: 0.098 local terms energy: -76.387547 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -11.600 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: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -102.381842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.381842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.381842 (E_RNA) where: Base-Base interactions energy: -38.024 where: short stacking energy: -35.156 Base-Backbone interact. energy: -0.319 local terms energy: -64.039147 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -0.862 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: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -111.715456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.715456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.715456 (E_RNA) where: Base-Base interactions energy: -36.131 where: short stacking energy: -26.832 Base-Backbone interact. energy: -0.397 local terms energy: -75.186746 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -0.597 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: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -384.941141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.941141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.941141 (E_RNA) where: Base-Base interactions energy: -258.501 where: short stacking energy: -113.241 Base-Backbone interact. energy: -0.358 local terms energy: -126.081892 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -388.974001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.974001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.974001 (E_RNA) where: Base-Base interactions energy: -257.164 where: short stacking energy: -116.092 Base-Backbone interact. energy: -0.044 local terms energy: -131.766367 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -36.691 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: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -378.524978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.524978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.524978 (E_RNA) where: Base-Base interactions energy: -251.845 where: short stacking energy: -118.028 Base-Backbone interact. energy: -0.024 local terms energy: -126.655965 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -334.857340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.857340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.857340 (E_RNA) where: Base-Base interactions energy: -217.936 where: short stacking energy: -94.182 Base-Backbone interact. energy: -0.474 local terms energy: -116.447623 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -27.456 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: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -324.386494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.386494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.386494 (E_RNA) where: Base-Base interactions energy: -215.213 where: short stacking energy: -91.630 Base-Backbone interact. energy: -0.049 local terms energy: -109.124362 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -329.254281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.254281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.254281 (E_RNA) where: Base-Base interactions energy: -227.805 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.323 local terms energy: -101.125852 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -31.122 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -310.437033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.437033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.437033 (E_RNA) where: Base-Base interactions energy: -209.912 where: short stacking energy: -76.249 Base-Backbone interact. energy: -0.092 local terms energy: -100.432687 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -21.756 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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -178.716747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.716747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.716747 (E_RNA) where: Base-Base interactions energy: -97.644 where: short stacking energy: -51.360 Base-Backbone interact. energy: -0.201 local terms energy: -80.871710 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -10.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -114.366544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.366544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.366544 (E_RNA) where: Base-Base interactions energy: -50.731 where: short stacking energy: -44.036 Base-Backbone interact. energy: -1.496 local terms energy: -62.140398 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -8.145 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: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -121.472286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.472286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.472286 (E_RNA) where: Base-Base interactions energy: -56.935 where: short stacking energy: -48.543 Base-Backbone interact. energy: -0.218 local terms energy: -64.319163 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -10.136 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: 344 Temperature: 0.900000 Total energy: -388.377262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.377262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.377262 (E_RNA) where: Base-Base interactions energy: -264.052 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.083 local terms energy: -124.242273 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -34.834 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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -382.474703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.474703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.474703 (E_RNA) where: Base-Base interactions energy: -261.870 where: short stacking energy: -110.296 Base-Backbone interact. energy: -0.125 local terms energy: -120.479961 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -376.204268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.204268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.204268 (E_RNA) where: Base-Base interactions energy: -258.187 where: short stacking energy: -116.717 Base-Backbone interact. energy: -0.342 local terms energy: -117.675339 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -349.274121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.274121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.274121 (E_RNA) where: Base-Base interactions energy: -239.620 where: short stacking energy: -99.966 Base-Backbone interact. energy: -0.214 local terms energy: -109.440545 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -29.784 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: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -334.146423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.146423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.146423 (E_RNA) where: Base-Base interactions energy: -228.021 where: short stacking energy: -95.803 Base-Backbone interact. energy: 1.699 local terms energy: -107.825166 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -313.571570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.571570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.571570 (E_RNA) where: Base-Base interactions energy: -222.041 where: short stacking energy: -85.924 Base-Backbone interact. energy: -0.094 local terms energy: -91.436221 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -11.622 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: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -294.378022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.378022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.378022 (E_RNA) where: Base-Base interactions energy: -191.489 where: short stacking energy: -93.173 Base-Backbone interact. energy: 0.570 local terms energy: -103.459512 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -209.246043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.246043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.246043 (E_RNA) where: Base-Base interactions energy: -120.764 where: short stacking energy: -72.319 Base-Backbone interact. energy: 0.894 local terms energy: -89.376289 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -17.777 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: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -132.742596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.742596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.742596 (E_RNA) where: Base-Base interactions energy: -56.624 where: short stacking energy: -33.861 Base-Backbone interact. energy: -0.321 local terms energy: -75.798235 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -13.095 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: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -121.612417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.612417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.612417 (E_RNA) where: Base-Base interactions energy: -52.337 where: short stacking energy: -34.817 Base-Backbone interact. energy: 0.857 local terms energy: -70.132865 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: 0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -382.938467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.938467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.938467 (E_RNA) where: Base-Base interactions energy: -259.789 where: short stacking energy: -111.630 Base-Backbone interact. energy: -0.336 local terms energy: -122.813291 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -33.014 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -386.123408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.123408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.123408 (E_RNA) where: Base-Base interactions energy: -265.384 where: short stacking energy: -121.305 Base-Backbone interact. energy: -0.016 local terms energy: -120.723459 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -372.233125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.233125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.233125 (E_RNA) where: Base-Base interactions energy: -252.134 where: short stacking energy: -114.979 Base-Backbone interact. energy: -0.030 local terms energy: -120.069321 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -30.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -341.864299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.864299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.864299 (E_RNA) where: Base-Base interactions energy: -232.918 where: short stacking energy: -98.871 Base-Backbone interact. energy: -0.556 local terms energy: -108.390327 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -324.334518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.334518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.334518 (E_RNA) where: Base-Base interactions energy: -224.427 where: short stacking energy: -98.222 Base-Backbone interact. energy: -0.841 local terms energy: -99.066932 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -28.107 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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -330.481572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.481572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.481572 (E_RNA) where: Base-Base interactions energy: -228.204 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.177 local terms energy: -102.100644 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -28.262 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: 345 Temperature: 1.200000 Total energy: -287.722823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.722823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.722823 (E_RNA) where: Base-Base interactions energy: -197.525 where: short stacking energy: -84.578 Base-Backbone interact. energy: -0.792 local terms energy: -89.406432 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -150.975072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.975072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.975072 (E_RNA) where: Base-Base interactions energy: -84.268 where: short stacking energy: -56.256 Base-Backbone interact. energy: -0.219 local terms energy: -66.488267 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -105.588303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.588303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.588303 (E_RNA) where: Base-Base interactions energy: -36.839 where: short stacking energy: -15.739 Base-Backbone interact. energy: 1.415 local terms energy: -70.163334 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -9.317 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: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -107.599821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.599821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.599821 (E_RNA) where: Base-Base interactions energy: -38.963 where: short stacking energy: -34.788 Base-Backbone interact. energy: -0.907 local terms energy: -67.730077 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: 2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -395.937597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.937597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.937597 (E_RNA) where: Base-Base interactions energy: -270.615 where: short stacking energy: -123.549 Base-Backbone interact. energy: -0.001 local terms energy: -125.321295 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -385.191603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.191603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.191603 (E_RNA) where: Base-Base interactions energy: -264.036 where: short stacking energy: -119.624 Base-Backbone interact. energy: -0.291 local terms energy: -120.864355 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -370.679541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.679541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.679541 (E_RNA) where: Base-Base interactions energy: -256.590 where: short stacking energy: -107.126 Base-Backbone interact. energy: -0.509 local terms energy: -113.580618 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -346.642242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.642242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.642242 (E_RNA) where: Base-Base interactions energy: -232.560 where: short stacking energy: -88.323 Base-Backbone interact. energy: -0.224 local terms energy: -113.857559 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -26.137 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: 346 Temperature: 1.100000 Total energy: -340.767731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.767731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.767731 (E_RNA) where: Base-Base interactions energy: -233.379 where: short stacking energy: -96.184 Base-Backbone interact. energy: -0.157 local terms energy: -107.232276 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -30.375 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -321.660605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.660605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.660605 (E_RNA) where: Base-Base interactions energy: -225.142 where: short stacking energy: -92.629 Base-Backbone interact. energy: -0.045 local terms energy: -96.473938 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -296.351648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.351648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.351648 (E_RNA) where: Base-Base interactions energy: -199.434 where: short stacking energy: -80.336 Base-Backbone interact. energy: -0.007 local terms energy: -96.910519 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -26.093 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -158.638380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.638380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.638380 (E_RNA) where: Base-Base interactions energy: -74.040 where: short stacking energy: -43.232 Base-Backbone interact. energy: -0.324 local terms energy: -84.274118 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -113.456468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.456468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.456468 (E_RNA) where: Base-Base interactions energy: -41.594 where: short stacking energy: -37.301 Base-Backbone interact. energy: -0.798 local terms energy: -71.063796 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: 4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -99.377751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.377751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.377751 (E_RNA) where: Base-Base interactions energy: -33.035 where: short stacking energy: -33.035 Base-Backbone interact. energy: -0.776 local terms energy: -65.566267 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: 0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -386.887036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.887036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.887036 (E_RNA) where: Base-Base interactions energy: -264.918 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.038 local terms energy: -121.930579 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -35.830 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -387.488344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.488344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.488344 (E_RNA) where: Base-Base interactions energy: -260.513 where: short stacking energy: -120.037 Base-Backbone interact. energy: -0.781 local terms energy: -126.193988 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -36.501 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: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -383.438151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.438151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.438151 (E_RNA) where: Base-Base interactions energy: -250.892 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.210 local terms energy: -132.336516 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -354.704892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.704892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.704892 (E_RNA) where: Base-Base interactions energy: -246.608 where: short stacking energy: -103.172 Base-Backbone interact. energy: -0.428 local terms energy: -107.668765 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -320.815277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.815277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.815277 (E_RNA) where: Base-Base interactions energy: -218.302 where: short stacking energy: -86.440 Base-Backbone interact. energy: -0.003 local terms energy: -102.510367 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -28.972 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: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -312.532717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.532717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.532717 (E_RNA) where: Base-Base interactions energy: -210.584 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.026 local terms energy: -101.922044 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -287.144572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.144572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.144572 (E_RNA) where: Base-Base interactions energy: -199.870 where: short stacking energy: -80.884 Base-Backbone interact. energy: -0.319 local terms energy: -86.955614 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -8.216 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: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -143.789541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.789541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.789541 (E_RNA) where: Base-Base interactions energy: -68.354 where: short stacking energy: -44.406 Base-Backbone interact. energy: -0.235 local terms energy: -75.200317 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -4.387 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: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -122.491344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.491344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.491344 (E_RNA) where: Base-Base interactions energy: -49.256 where: short stacking energy: -33.550 Base-Backbone interact. energy: 2.048 local terms energy: -75.283022 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -4.782 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: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -108.681231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.681231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.681231 (E_RNA) where: Base-Base interactions energy: -39.565 where: short stacking energy: -39.320 Base-Backbone interact. energy: -0.245 local terms energy: -68.871793 where: bonds (distance) C4'-P energy: -9.881 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -393.571704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.571704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.571704 (E_RNA) where: Base-Base interactions energy: -267.900 where: short stacking energy: -125.007 Base-Backbone interact. energy: -0.005 local terms energy: -125.667153 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -381.580785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.580785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.580785 (E_RNA) where: Base-Base interactions energy: -266.398 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.530 local terms energy: -114.653026 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -378.872366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.872366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.872366 (E_RNA) where: Base-Base interactions energy: -251.716 where: short stacking energy: -108.596 Base-Backbone interact. energy: -0.254 local terms energy: -126.902441 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -37.574 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: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -345.567992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.567992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.567992 (E_RNA) where: Base-Base interactions energy: -235.754 where: short stacking energy: -98.207 Base-Backbone interact. energy: -0.201 local terms energy: -109.613037 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -322.317058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.317058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.317058 (E_RNA) where: Base-Base interactions energy: -220.050 where: short stacking energy: -95.010 Base-Backbone interact. energy: -0.009 local terms energy: -102.257751 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -335.521824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.521824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.521824 (E_RNA) where: Base-Base interactions energy: -218.096 where: short stacking energy: -99.089 Base-Backbone interact. energy: -0.274 local terms energy: -117.151641 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -35.416 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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -280.017283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.017283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.017283 (E_RNA) where: Base-Base interactions energy: -183.252 where: short stacking energy: -83.607 Base-Backbone interact. energy: 0.718 local terms energy: -97.483126 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -127.499975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.499975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.499975 (E_RNA) where: Base-Base interactions energy: -47.951 where: short stacking energy: -32.285 Base-Backbone interact. energy: -0.205 local terms energy: -79.344252 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -8.361 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: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -110.952472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.952472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.952472 (E_RNA) where: Base-Base interactions energy: -37.990 where: short stacking energy: -34.538 Base-Backbone interact. energy: -0.173 local terms energy: -72.789360 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -120.520087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.520087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.520087 (E_RNA) where: Base-Base interactions energy: -54.694 where: short stacking energy: -35.068 Base-Backbone interact. energy: -0.352 local terms energy: -65.473178 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -8.498 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -2.396 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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -395.701322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.701322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.701322 (E_RNA) where: Base-Base interactions energy: -274.085 where: short stacking energy: -116.122 Base-Backbone interact. energy: -0.001 local terms energy: -121.614951 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -36.702 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: 349 Temperature: 0.950000 Total energy: -386.932824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.932824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.932824 (E_RNA) where: Base-Base interactions energy: -268.501 where: short stacking energy: -122.143 Base-Backbone interact. energy: 0.260 local terms energy: -118.691898 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -370.007187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.007187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.007187 (E_RNA) where: Base-Base interactions energy: -250.656 where: short stacking energy: -115.128 Base-Backbone interact. energy: -0.001 local terms energy: -119.350177 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -334.155384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.155384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.155384 (E_RNA) where: Base-Base interactions energy: -233.242 where: short stacking energy: -99.064 Base-Backbone interact. energy: -0.185 local terms energy: -100.727888 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -23.317 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: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -332.391385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.391385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.391385 (E_RNA) where: Base-Base interactions energy: -229.852 where: short stacking energy: -91.324 Base-Backbone interact. energy: -0.394 local terms energy: -102.145464 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -27.871 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: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -306.321078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.321078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.321078 (E_RNA) where: Base-Base interactions energy: -197.224 where: short stacking energy: -85.959 Base-Backbone interact. energy: -1.390 local terms energy: -107.707102 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -311.930948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.930948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.930948 (E_RNA) where: Base-Base interactions energy: -196.118 where: short stacking energy: -84.387 Base-Backbone interact. energy: -0.979 local terms energy: -114.834577 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -131.250654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.250654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.250654 (E_RNA) where: Base-Base interactions energy: -59.776 where: short stacking energy: -47.781 Base-Backbone interact. energy: -0.321 local terms energy: -71.153977 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -133.370011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.370011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.370011 (E_RNA) where: Base-Base interactions energy: -70.885 where: short stacking energy: -40.837 Base-Backbone interact. energy: -0.333 local terms energy: -62.151501 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -9.570 flat angles P-C4'-P energy: -8.091 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: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -108.911220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.911220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.911220 (E_RNA) where: Base-Base interactions energy: -38.165 where: short stacking energy: -32.531 Base-Backbone interact. energy: -0.314 local terms energy: -70.431612 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -399.370485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.370485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.370485 (E_RNA) where: Base-Base interactions energy: -277.373 where: short stacking energy: -121.471 Base-Backbone interact. energy: -0.006 local terms energy: -121.991166 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -376.506690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.506690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.506690 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -115.886 Base-Backbone interact. energy: 0.136 local terms energy: -119.409405 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -368.260877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.260877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.260877 (E_RNA) where: Base-Base interactions energy: -249.160 where: short stacking energy: -106.951 Base-Backbone interact. energy: -0.124 local terms energy: -118.976812 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -322.371013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.371013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.371013 (E_RNA) where: Base-Base interactions energy: -206.224 where: short stacking energy: -82.889 Base-Backbone interact. energy: -0.358 local terms energy: -115.789382 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -343.230035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.230035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.230035 (E_RNA) where: Base-Base interactions energy: -240.214 where: short stacking energy: -102.349 Base-Backbone interact. energy: -0.133 local terms energy: -102.882750 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -320.789533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.789533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.789533 (E_RNA) where: Base-Base interactions energy: -218.963 where: short stacking energy: -81.321 Base-Backbone interact. energy: -0.055 local terms energy: -101.772012 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -314.260309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.260309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.260309 (E_RNA) where: Base-Base interactions energy: -218.537 where: short stacking energy: -93.209 Base-Backbone interact. energy: -0.009 local terms energy: -95.714332 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -113.813367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.813367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.813367 (E_RNA) where: Base-Base interactions energy: -36.492 where: short stacking energy: -36.104 Base-Backbone interact. energy: -0.377 local terms energy: -76.943733 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -114.301614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.301614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.301614 (E_RNA) where: Base-Base interactions energy: -40.985 where: short stacking energy: -30.564 Base-Backbone interact. energy: -0.663 local terms energy: -72.652760 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: 2.764 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: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -113.201421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.201421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.201421 (E_RNA) where: Base-Base interactions energy: -42.309 where: short stacking energy: -42.309 Base-Backbone interact. energy: 0.717 local terms energy: -71.609567 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -7.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -395.884795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.884795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.884795 (E_RNA) where: Base-Base interactions energy: -272.196 where: short stacking energy: -121.029 Base-Backbone interact. energy: -0.020 local terms energy: -123.669154 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -380.850382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.850382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.850382 (E_RNA) where: Base-Base interactions energy: -261.720 where: short stacking energy: -113.689 Base-Backbone interact. energy: -0.029 local terms energy: -119.101597 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -380.644702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.644702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.644702 (E_RNA) where: Base-Base interactions energy: -255.562 where: short stacking energy: -113.394 Base-Backbone interact. energy: -0.000 local terms energy: -125.082401 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -358.845717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.845717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.845717 (E_RNA) where: Base-Base interactions energy: -236.723 where: short stacking energy: -103.535 Base-Backbone interact. energy: -0.021 local terms energy: -122.101999 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -319.332783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.332783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.332783 (E_RNA) where: Base-Base interactions energy: -216.821 where: short stacking energy: -93.404 Base-Backbone interact. energy: -0.053 local terms energy: -102.458430 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -24.914 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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -316.299708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.299708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.299708 (E_RNA) where: Base-Base interactions energy: -213.377 where: short stacking energy: -88.016 Base-Backbone interact. energy: -0.102 local terms energy: -102.820737 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -306.724836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.724836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.724836 (E_RNA) where: Base-Base interactions energy: -200.451 where: short stacking energy: -73.378 Base-Backbone interact. energy: -0.273 local terms energy: -106.001708 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -22.585 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -134.239789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.239789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.239789 (E_RNA) where: Base-Base interactions energy: -56.506 where: short stacking energy: -37.123 Base-Backbone interact. energy: -0.586 local terms energy: -77.147754 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -115.161752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.161752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.161752 (E_RNA) where: Base-Base interactions energy: -62.951 where: short stacking energy: -45.812 Base-Backbone interact. energy: 0.597 local terms energy: -52.807896 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -103.594769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.594769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.594769 (E_RNA) where: Base-Base interactions energy: -51.152 where: short stacking energy: -39.106 Base-Backbone interact. energy: -0.381 local terms energy: -52.062550 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -402.641188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.641188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.641188 (E_RNA) where: Base-Base interactions energy: -269.806 where: short stacking energy: -120.765 Base-Backbone interact. energy: -2.614 local terms energy: -130.221375 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -37.207 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: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -385.185753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.185753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.185753 (E_RNA) where: Base-Base interactions energy: -260.879 where: short stacking energy: -109.894 Base-Backbone interact. energy: -0.624 local terms energy: -123.683027 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -35.436 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -378.153227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.153227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.153227 (E_RNA) where: Base-Base interactions energy: -264.720 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.028 local terms energy: -113.404829 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -364.275689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.275689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.275689 (E_RNA) where: Base-Base interactions energy: -238.959 where: short stacking energy: -102.575 Base-Backbone interact. energy: -0.055 local terms energy: -125.261279 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -336.971819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.971819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.971819 (E_RNA) where: Base-Base interactions energy: -222.487 where: short stacking energy: -101.214 Base-Backbone interact. energy: -0.335 local terms energy: -114.149633 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -26.656 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: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -353.231459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.231459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.231459 (E_RNA) where: Base-Base interactions energy: -243.913 where: short stacking energy: -114.363 Base-Backbone interact. energy: -0.010 local terms energy: -109.308673 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -310.583130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.583130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.583130 (E_RNA) where: Base-Base interactions energy: -212.767 where: short stacking energy: -86.624 Base-Backbone interact. energy: -1.436 local terms energy: -96.379854 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -124.040667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.040667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.040667 (E_RNA) where: Base-Base interactions energy: -47.741 where: short stacking energy: -38.782 Base-Backbone interact. energy: -0.635 local terms energy: -75.664570 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -6.823 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: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -130.627766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.627766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.627766 (E_RNA) where: Base-Base interactions energy: -60.015 where: short stacking energy: -45.279 Base-Backbone interact. energy: -0.493 local terms energy: -70.119001 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -15.298 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: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -101.455557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.455557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.455557 (E_RNA) where: Base-Base interactions energy: -39.609 where: short stacking energy: -31.860 Base-Backbone interact. energy: -0.511 local terms energy: -61.335599 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -4.650 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: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -403.202383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.202383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.202383 (E_RNA) where: Base-Base interactions energy: -272.072 where: short stacking energy: -114.888 Base-Backbone interact. energy: -0.009 local terms energy: -131.122284 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -38.571 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: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -387.480098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.480098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.480098 (E_RNA) where: Base-Base interactions energy: -259.830 where: short stacking energy: -109.782 Base-Backbone interact. energy: -0.114 local terms energy: -127.536356 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -380.884130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.884130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.884130 (E_RNA) where: Base-Base interactions energy: -258.377 where: short stacking energy: -111.633 Base-Backbone interact. energy: -0.285 local terms energy: -122.222555 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -336.618474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.618474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.618474 (E_RNA) where: Base-Base interactions energy: -227.776 where: short stacking energy: -97.056 Base-Backbone interact. energy: -0.190 local terms energy: -108.652514 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -343.728747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.728747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.728747 (E_RNA) where: Base-Base interactions energy: -242.186 where: short stacking energy: -101.906 Base-Backbone interact. energy: 0.439 local terms energy: -101.982048 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -28.312 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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -318.322371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.322371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.322371 (E_RNA) where: Base-Base interactions energy: -224.354 where: short stacking energy: -98.845 Base-Backbone interact. energy: -0.135 local terms energy: -93.833831 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -328.350014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.350014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.350014 (E_RNA) where: Base-Base interactions energy: -221.931 where: short stacking energy: -97.553 Base-Backbone interact. energy: -0.103 local terms energy: -106.316298 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -119.036782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.036782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.036782 (E_RNA) where: Base-Base interactions energy: -51.366 where: short stacking energy: -45.557 Base-Backbone interact. energy: 0.855 local terms energy: -68.525281 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -2.506 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: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -116.782715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.782715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.782715 (E_RNA) where: Base-Base interactions energy: -51.862 where: short stacking energy: -39.724 Base-Backbone interact. energy: -0.004 local terms energy: -64.917252 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -96.676355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.676355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.676355 (E_RNA) where: Base-Base interactions energy: -36.341 where: short stacking energy: -22.282 Base-Backbone interact. energy: -0.136 local terms energy: -60.199822 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: 6.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -389.520596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.520596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.520596 (E_RNA) where: Base-Base interactions energy: -262.843 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.833 local terms energy: -125.844475 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -386.220404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.220404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.220404 (E_RNA) where: Base-Base interactions energy: -260.394 where: short stacking energy: -116.646 Base-Backbone interact. energy: 0.248 local terms energy: -126.074077 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -383.479499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.479499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.479499 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -118.838 Base-Backbone interact. energy: -0.066 local terms energy: -118.383531 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -350.496037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.496037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.496037 (E_RNA) where: Base-Base interactions energy: -244.197 where: short stacking energy: -94.940 Base-Backbone interact. energy: -0.044 local terms energy: -106.254731 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -309.706674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.706674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.706674 (E_RNA) where: Base-Base interactions energy: -209.917 where: short stacking energy: -87.314 Base-Backbone interact. energy: -0.503 local terms energy: -99.286638 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -328.283305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.283305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.283305 (E_RNA) where: Base-Base interactions energy: -220.901 where: short stacking energy: -97.810 Base-Backbone interact. energy: -0.015 local terms energy: -107.367372 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -26.190 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -322.179143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.179143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.179143 (E_RNA) where: Base-Base interactions energy: -208.034 where: short stacking energy: -82.701 Base-Backbone interact. energy: -0.693 local terms energy: -113.452320 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -120.214024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.214024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.214024 (E_RNA) where: Base-Base interactions energy: -44.214 where: short stacking energy: -43.246 Base-Backbone interact. energy: -0.229 local terms energy: -75.770874 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -115.140140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.140140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.140140 (E_RNA) where: Base-Base interactions energy: -35.791 where: short stacking energy: -35.391 Base-Backbone interact. energy: -0.160 local terms energy: -79.190018 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -111.390892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.390892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.390892 (E_RNA) where: Base-Base interactions energy: -37.052 where: short stacking energy: -36.550 Base-Backbone interact. energy: -0.141 local terms energy: -74.197252 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -400.873521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.873521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.873521 (E_RNA) where: Base-Base interactions energy: -269.182 where: short stacking energy: -125.669 Base-Backbone interact. energy: -0.002 local terms energy: -131.689895 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -381.906453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.906453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.906453 (E_RNA) where: Base-Base interactions energy: -261.305 where: short stacking energy: -116.402 Base-Backbone interact. energy: -0.251 local terms energy: -120.350253 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -376.754541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.754541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.754541 (E_RNA) where: Base-Base interactions energy: -251.875 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.422 local terms energy: -124.457156 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -348.773835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.773835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.773835 (E_RNA) where: Base-Base interactions energy: -233.415 where: short stacking energy: -113.239 Base-Backbone interact. energy: 1.448 local terms energy: -116.806622 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -321.642872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.642872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.642872 (E_RNA) where: Base-Base interactions energy: -207.888 where: short stacking energy: -88.866 Base-Backbone interact. energy: -0.200 local terms energy: -113.554875 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -31.653 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -323.531805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.531805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.531805 (E_RNA) where: Base-Base interactions energy: -223.591 where: short stacking energy: -81.526 Base-Backbone interact. energy: -0.133 local terms energy: -99.807170 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -314.767166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.767166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.767166 (E_RNA) where: Base-Base interactions energy: -219.820 where: short stacking energy: -82.430 Base-Backbone interact. energy: -1.614 local terms energy: -93.332934 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -117.381378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.381378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.381378 (E_RNA) where: Base-Base interactions energy: -38.196 where: short stacking energy: -37.231 Base-Backbone interact. energy: -0.261 local terms energy: -78.923736 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -4.888 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: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -124.361482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.361482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.361482 (E_RNA) where: Base-Base interactions energy: -55.554 where: short stacking energy: -35.630 Base-Backbone interact. energy: -0.380 local terms energy: -68.426781 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -2.258 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: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -108.037329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.037329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.037329 (E_RNA) where: Base-Base interactions energy: -33.978 where: short stacking energy: -31.650 Base-Backbone interact. energy: 1.622 local terms energy: -75.680953 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -391.382912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.382912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.382912 (E_RNA) where: Base-Base interactions energy: -269.829 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.542 local terms energy: -121.012093 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -35.520 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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -385.171817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.171817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.171817 (E_RNA) where: Base-Base interactions energy: -259.982 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.600 local terms energy: -124.589153 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -378.731247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.731247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.731247 (E_RNA) where: Base-Base interactions energy: -252.627 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.001 local terms energy: -126.103400 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -36.932 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -338.490880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.490880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.490880 (E_RNA) where: Base-Base interactions energy: -235.471 where: short stacking energy: -95.980 Base-Backbone interact. energy: -0.013 local terms energy: -103.006894 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -343.368901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.368901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.368901 (E_RNA) where: Base-Base interactions energy: -235.191 where: short stacking energy: -82.277 Base-Backbone interact. energy: -1.079 local terms energy: -107.099113 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -26.472 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -313.140445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.140445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.140445 (E_RNA) where: Base-Base interactions energy: -209.467 where: short stacking energy: -86.657 Base-Backbone interact. energy: -0.229 local terms energy: -103.444472 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -12.910 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: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -322.285674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.285674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.285674 (E_RNA) where: Base-Base interactions energy: -226.692 where: short stacking energy: -88.285 Base-Backbone interact. energy: 1.513 local terms energy: -97.105761 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -120.141148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.141148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.141148 (E_RNA) where: Base-Base interactions energy: -46.907 where: short stacking energy: -37.751 Base-Backbone interact. energy: -1.373 local terms energy: -71.861271 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -3.736 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: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -111.007496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.007496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.007496 (E_RNA) where: Base-Base interactions energy: -34.740 where: short stacking energy: -30.311 Base-Backbone interact. energy: -0.165 local terms energy: -76.101734 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -101.170611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.170611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.170611 (E_RNA) where: Base-Base interactions energy: -38.323 where: short stacking energy: -25.324 Base-Backbone interact. energy: -0.402 local terms energy: -62.445912 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: 0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -393.595881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.595881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.595881 (E_RNA) where: Base-Base interactions energy: -267.200 where: short stacking energy: -127.951 Base-Backbone interact. energy: -0.312 local terms energy: -126.083333 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -382.434204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.434204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.434204 (E_RNA) where: Base-Base interactions energy: -255.493 where: short stacking energy: -113.279 Base-Backbone interact. energy: -2.440 local terms energy: -124.501493 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -377.391537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.391537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.391537 (E_RNA) where: Base-Base interactions energy: -259.792 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.296 local terms energy: -117.303522 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -333.625662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.625662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.625662 (E_RNA) where: Base-Base interactions energy: -232.739 where: short stacking energy: -90.108 Base-Backbone interact. energy: 2.800 local terms energy: -103.687022 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -323.872008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.872008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.872008 (E_RNA) where: Base-Base interactions energy: -229.874 where: short stacking energy: -87.427 Base-Backbone interact. energy: -0.102 local terms energy: -93.895823 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -310.944851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.944851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.944851 (E_RNA) where: Base-Base interactions energy: -204.025 where: short stacking energy: -79.100 Base-Backbone interact. energy: -0.140 local terms energy: -106.779952 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -292.728684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.728684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.728684 (E_RNA) where: Base-Base interactions energy: -201.900 where: short stacking energy: -83.909 Base-Backbone interact. energy: -0.113 local terms energy: -90.715353 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -129.328579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.328579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.328579 (E_RNA) where: Base-Base interactions energy: -50.267 where: short stacking energy: -45.389 Base-Backbone interact. energy: 1.269 local terms energy: -80.331007 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -5.320 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: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -113.729483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.729483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.729483 (E_RNA) where: Base-Base interactions energy: -61.073 where: short stacking energy: -40.044 Base-Backbone interact. energy: 0.566 local terms energy: -53.222596 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -9.170 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -115.640426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.640426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.640426 (E_RNA) where: Base-Base interactions energy: -44.301 where: short stacking energy: -40.526 Base-Backbone interact. energy: -0.543 local terms energy: -70.797002 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -4.030 tors. eta vs tors. theta energy: -2.068 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: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -386.121811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.121811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.121811 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -118.471 Base-Backbone interact. energy: -0.239 local terms energy: -128.123085 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -385.599466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.599466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.599466 (E_RNA) where: Base-Base interactions energy: -258.559 where: short stacking energy: -123.962 Base-Backbone interact. energy: -0.421 local terms energy: -126.619672 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -38.649 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: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -375.167292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.167292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.167292 (E_RNA) where: Base-Base interactions energy: -254.779 where: short stacking energy: -114.004 Base-Backbone interact. energy: -0.577 local terms energy: -119.811330 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -335.892729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.892729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.892729 (E_RNA) where: Base-Base interactions energy: -237.294 where: short stacking energy: -98.104 Base-Backbone interact. energy: -0.192 local terms energy: -98.407402 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -325.130982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.130982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.130982 (E_RNA) where: Base-Base interactions energy: -218.186 where: short stacking energy: -84.387 Base-Backbone interact. energy: -0.528 local terms energy: -106.416431 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -28.278 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: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -326.665744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.665744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.665744 (E_RNA) where: Base-Base interactions energy: -225.899 where: short stacking energy: -96.857 Base-Backbone interact. energy: -0.029 local terms energy: -100.737948 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -290.515061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.515061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.515061 (E_RNA) where: Base-Base interactions energy: -190.328 where: short stacking energy: -81.746 Base-Backbone interact. energy: -0.007 local terms energy: -100.179975 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -162.442091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.442091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.442091 (E_RNA) where: Base-Base interactions energy: -74.967 where: short stacking energy: -50.005 Base-Backbone interact. energy: -0.125 local terms energy: -87.350443 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -9.331 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -121.326000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.326000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.326000 (E_RNA) where: Base-Base interactions energy: -47.682 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.166 local terms energy: -73.478324 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -9.810 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -117.477939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.477939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.477939 (E_RNA) where: Base-Base interactions energy: -36.528 where: short stacking energy: -30.352 Base-Backbone interact. energy: -0.282 local terms energy: -80.668767 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -390.907320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.907320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.907320 (E_RNA) where: Base-Base interactions energy: -263.663 where: short stacking energy: -125.869 Base-Backbone interact. energy: -0.051 local terms energy: -127.193021 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -389.617279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.617279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.617279 (E_RNA) where: Base-Base interactions energy: -259.496 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.671 local terms energy: -129.450423 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -386.611106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.611106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.611106 (E_RNA) where: Base-Base interactions energy: -262.708 where: short stacking energy: -119.029 Base-Backbone interact. energy: -0.002 local terms energy: -123.901203 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -334.520149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.520149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.520149 (E_RNA) where: Base-Base interactions energy: -224.677 where: short stacking energy: -87.116 Base-Backbone interact. energy: -0.110 local terms energy: -109.733250 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -306.697812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.697812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.697812 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -81.412 Base-Backbone interact. energy: -0.035 local terms energy: -99.280031 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -23.497 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -327.956516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.956516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.956516 (E_RNA) where: Base-Base interactions energy: -224.408 where: short stacking energy: -91.511 Base-Backbone interact. energy: -0.009 local terms energy: -103.539602 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -305.115543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.115543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.115543 (E_RNA) where: Base-Base interactions energy: -207.822 where: short stacking energy: -84.009 Base-Backbone interact. energy: -0.127 local terms energy: -97.166027 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -124.320977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.320977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.320977 (E_RNA) where: Base-Base interactions energy: -43.130 where: short stacking energy: -43.130 Base-Backbone interact. energy: -0.210 local terms energy: -80.980748 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -162.999205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.999205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.999205 (E_RNA) where: Base-Base interactions energy: -82.688 where: short stacking energy: -48.460 Base-Backbone interact. energy: -1.118 local terms energy: -79.192653 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -115.251357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.251357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.251357 (E_RNA) where: Base-Base interactions energy: -40.762 where: short stacking energy: -38.410 Base-Backbone interact. energy: 0.315 local terms energy: -74.803807 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -4.600 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: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -402.553277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.553277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.553277 (E_RNA) where: Base-Base interactions energy: -269.498 where: short stacking energy: -124.368 Base-Backbone interact. energy: -0.294 local terms energy: -132.761634 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -390.331568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.331568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.331568 (E_RNA) where: Base-Base interactions energy: -259.967 where: short stacking energy: -121.249 Base-Backbone interact. energy: -0.323 local terms energy: -130.041009 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -383.015186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.015186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.015186 (E_RNA) where: Base-Base interactions energy: -263.844 where: short stacking energy: -115.565 Base-Backbone interact. energy: 1.282 local terms energy: -120.453644 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -324.929105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.929105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.929105 (E_RNA) where: Base-Base interactions energy: -224.753 where: short stacking energy: -94.580 Base-Backbone interact. energy: 0.439 local terms energy: -100.615108 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -28.074 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: 360 Temperature: 1.100000 Total energy: -329.502046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.502046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.502046 (E_RNA) where: Base-Base interactions energy: -226.828 where: short stacking energy: -95.987 Base-Backbone interact. energy: -0.035 local terms energy: -102.638860 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -30.303 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: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -295.726951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.726951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.726951 (E_RNA) where: Base-Base interactions energy: -203.550 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.184 local terms energy: -91.992912 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -324.417007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.417007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.417007 (E_RNA) where: Base-Base interactions energy: -217.104 where: short stacking energy: -95.453 Base-Backbone interact. energy: -0.307 local terms energy: -107.006667 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -123.745300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.745300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.745300 (E_RNA) where: Base-Base interactions energy: -50.481 where: short stacking energy: -48.037 Base-Backbone interact. energy: -0.269 local terms energy: -72.995329 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -114.078863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.078863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.078863 (E_RNA) where: Base-Base interactions energy: -49.665 where: short stacking energy: -38.771 Base-Backbone interact. energy: -1.115 local terms energy: -63.299226 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -110.703340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.703340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.703340 (E_RNA) where: Base-Base interactions energy: -34.261 where: short stacking energy: -24.343 Base-Backbone interact. energy: 1.279 local terms energy: -77.721121 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -392.747426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.747426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.747426 (E_RNA) where: Base-Base interactions energy: -263.880 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.591 local terms energy: -128.276159 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -37.050 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: 361 Temperature: 0.950000 Total energy: -384.871273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.871273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.871273 (E_RNA) where: Base-Base interactions energy: -258.372 where: short stacking energy: -115.128 Base-Backbone interact. energy: -0.004 local terms energy: -126.494846 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -375.344809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.344809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.344809 (E_RNA) where: Base-Base interactions energy: -260.999 where: short stacking energy: -117.725 Base-Backbone interact. energy: -0.219 local terms energy: -114.126173 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -34.904 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: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -343.955330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.955330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.955330 (E_RNA) where: Base-Base interactions energy: -236.618 where: short stacking energy: -99.485 Base-Backbone interact. energy: -0.050 local terms energy: -107.288181 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -318.041648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.041648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.041648 (E_RNA) where: Base-Base interactions energy: -215.046 where: short stacking energy: -96.501 Base-Backbone interact. energy: 0.036 local terms energy: -103.031541 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -23.411 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: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -270.901864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.901864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.901864 (E_RNA) where: Base-Base interactions energy: -181.523 where: short stacking energy: -77.058 Base-Backbone interact. energy: -0.080 local terms energy: -89.299046 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -14.094 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: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -270.301442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.301442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.301442 (E_RNA) where: Base-Base interactions energy: -187.210 where: short stacking energy: -76.284 Base-Backbone interact. energy: -0.577 local terms energy: -82.513856 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -127.703854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.703854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.703854 (E_RNA) where: Base-Base interactions energy: -46.045 where: short stacking energy: -44.552 Base-Backbone interact. energy: -1.009 local terms energy: -80.650156 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -130.651678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.651678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.651678 (E_RNA) where: Base-Base interactions energy: -61.351 where: short stacking energy: -34.610 Base-Backbone interact. energy: 0.715 local terms energy: -70.016200 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -10.024 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -6.828 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: 361 Temperature: 1.350000 Total energy: -105.250567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.250567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.250567 (E_RNA) where: Base-Base interactions energy: -38.849 where: short stacking energy: -26.385 Base-Backbone interact. energy: -0.434 local terms energy: -65.966732 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -1.817 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -392.389351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.389351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.389351 (E_RNA) where: Base-Base interactions energy: -265.109 where: short stacking energy: -120.438 Base-Backbone interact. energy: -1.365 local terms energy: -125.915541 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -386.944030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.944030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.944030 (E_RNA) where: Base-Base interactions energy: -261.128 where: short stacking energy: -120.463 Base-Backbone interact. energy: -0.394 local terms energy: -125.421775 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -379.451743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.451743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.451743 (E_RNA) where: Base-Base interactions energy: -256.980 where: short stacking energy: -117.160 Base-Backbone interact. energy: -0.009 local terms energy: -122.462080 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -333.388074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.388074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.388074 (E_RNA) where: Base-Base interactions energy: -226.951 where: short stacking energy: -94.155 Base-Backbone interact. energy: -0.123 local terms energy: -106.314295 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -27.414 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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -336.459254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.459254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.459254 (E_RNA) where: Base-Base interactions energy: -222.536 where: short stacking energy: -99.773 Base-Backbone interact. energy: -0.002 local terms energy: -113.921654 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -336.814402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.814402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.814402 (E_RNA) where: Base-Base interactions energy: -225.397 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.326 local terms energy: -111.091378 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -289.004055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.004055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.004055 (E_RNA) where: Base-Base interactions energy: -192.063 where: short stacking energy: -89.692 Base-Backbone interact. energy: -0.281 local terms energy: -96.660237 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -17.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -121.626292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.626292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.626292 (E_RNA) where: Base-Base interactions energy: -36.394 where: short stacking energy: -34.831 Base-Backbone interact. energy: 0.499 local terms energy: -85.731179 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -111.198127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.198127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.198127 (E_RNA) where: Base-Base interactions energy: -36.284 where: short stacking energy: -33.805 Base-Backbone interact. energy: -0.293 local terms energy: -74.621559 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: 2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -97.066301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.066301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.066301 (E_RNA) where: Base-Base interactions energy: -35.280 where: short stacking energy: -31.002 Base-Backbone interact. energy: 0.968 local terms energy: -62.754339 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -14.340 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -396.044299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.044299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.044299 (E_RNA) where: Base-Base interactions energy: -271.566 where: short stacking energy: -121.803 Base-Backbone interact. energy: -0.679 local terms energy: -123.798774 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -383.025957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.025957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.025957 (E_RNA) where: Base-Base interactions energy: -259.843 where: short stacking energy: -122.130 Base-Backbone interact. energy: -0.022 local terms energy: -123.161371 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -380.146913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.146913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.146913 (E_RNA) where: Base-Base interactions energy: -261.929 where: short stacking energy: -109.220 Base-Backbone interact. energy: -0.024 local terms energy: -118.193943 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -325.045228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.045228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.045228 (E_RNA) where: Base-Base interactions energy: -213.847 where: short stacking energy: -86.228 Base-Backbone interact. energy: -0.107 local terms energy: -111.091820 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -25.226 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: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -318.356881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.356881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.356881 (E_RNA) where: Base-Base interactions energy: -211.471 where: short stacking energy: -79.626 Base-Backbone interact. energy: -0.882 local terms energy: -106.003853 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -17.228 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -298.437618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.437618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.437618 (E_RNA) where: Base-Base interactions energy: -202.958 where: short stacking energy: -81.978 Base-Backbone interact. energy: -0.319 local terms energy: -95.160268 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -284.448730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.448730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.448730 (E_RNA) where: Base-Base interactions energy: -191.385 where: short stacking energy: -82.854 Base-Backbone interact. energy: -0.365 local terms energy: -92.699160 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -142.538151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.538151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.538151 (E_RNA) where: Base-Base interactions energy: -74.148 where: short stacking energy: -56.237 Base-Backbone interact. energy: 1.919 local terms energy: -70.308834 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -119.129697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.129697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.129697 (E_RNA) where: Base-Base interactions energy: -43.557 where: short stacking energy: -38.916 Base-Backbone interact. energy: -1.793 local terms energy: -73.779586 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -107.259913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.259913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.259913 (E_RNA) where: Base-Base interactions energy: -36.031 where: short stacking energy: -32.235 Base-Backbone interact. energy: -1.281 local terms energy: -69.947784 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: 2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -393.394193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.394193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.394193 (E_RNA) where: Base-Base interactions energy: -267.599 where: short stacking energy: -118.121 Base-Backbone interact. energy: -0.008 local terms energy: -125.787667 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -396.172266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.172266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.172266 (E_RNA) where: Base-Base interactions energy: -263.714 where: short stacking energy: -120.180 Base-Backbone interact. energy: -0.282 local terms energy: -132.175989 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -37.137 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: 364 Temperature: 1.000000 Total energy: -374.729680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.729680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.729680 (E_RNA) where: Base-Base interactions energy: -250.055 where: short stacking energy: -112.613 Base-Backbone interact. energy: -0.019 local terms energy: -124.656116 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -333.065139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.065139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.065139 (E_RNA) where: Base-Base interactions energy: -222.477 where: short stacking energy: -92.146 Base-Backbone interact. energy: -0.256 local terms energy: -110.331591 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -301.566110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.566110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.566110 (E_RNA) where: Base-Base interactions energy: -200.267 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.653 local terms energy: -100.646296 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -299.013043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.013043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.013043 (E_RNA) where: Base-Base interactions energy: -204.029 where: short stacking energy: -83.048 Base-Backbone interact. energy: -0.201 local terms energy: -94.782435 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -24.441 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: 364 Temperature: 1.200000 Total energy: -307.511400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.511400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.511400 (E_RNA) where: Base-Base interactions energy: -200.657 where: short stacking energy: -83.406 Base-Backbone interact. energy: -0.373 local terms energy: -106.481276 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -121.459436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.459436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.459436 (E_RNA) where: Base-Base interactions energy: -51.262 where: short stacking energy: -40.489 Base-Backbone interact. energy: 1.151 local terms energy: -71.348322 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -6.735 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: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -113.279543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.279543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.279543 (E_RNA) where: Base-Base interactions energy: -38.544 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.190 local terms energy: -74.545603 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -125.467775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.467775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.467775 (E_RNA) where: Base-Base interactions energy: -42.404 where: short stacking energy: -42.404 Base-Backbone interact. energy: -0.117 local terms energy: -82.946912 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -400.904731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.904731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.904731 (E_RNA) where: Base-Base interactions energy: -275.207 where: short stacking energy: -123.271 Base-Backbone interact. energy: -0.006 local terms energy: -125.691371 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -390.240589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.240589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.240589 (E_RNA) where: Base-Base interactions energy: -261.629 where: short stacking energy: -122.663 Base-Backbone interact. energy: -0.217 local terms energy: -128.394150 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -381.180204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.180204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.180204 (E_RNA) where: Base-Base interactions energy: -265.890 where: short stacking energy: -111.083 Base-Backbone interact. energy: -0.292 local terms energy: -114.998182 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -315.860742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.860742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.860742 (E_RNA) where: Base-Base interactions energy: -215.692 where: short stacking energy: -90.555 Base-Backbone interact. energy: -0.062 local terms energy: -100.106330 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -330.328653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.328653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.328653 (E_RNA) where: Base-Base interactions energy: -237.528 where: short stacking energy: -103.673 Base-Backbone interact. energy: -0.551 local terms energy: -92.249503 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -292.862201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.862201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.862201 (E_RNA) where: Base-Base interactions energy: -197.667 where: short stacking energy: -80.296 Base-Backbone interact. energy: 0.011 local terms energy: -95.206531 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -316.656235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.656235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.656235 (E_RNA) where: Base-Base interactions energy: -209.537 where: short stacking energy: -90.819 Base-Backbone interact. energy: -0.104 local terms energy: -107.014821 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -28.946 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: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -112.662883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.662883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.662883 (E_RNA) where: Base-Base interactions energy: -42.926 where: short stacking energy: -36.008 Base-Backbone interact. energy: -0.155 local terms energy: -69.582191 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -7.916 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -120.512072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.512072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.512072 (E_RNA) where: Base-Base interactions energy: -45.528 where: short stacking energy: -42.631 Base-Backbone interact. energy: -0.211 local terms energy: -74.773763 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -8.720 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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -115.166596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.166596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.166596 (E_RNA) where: Base-Base interactions energy: -44.583 where: short stacking energy: -33.791 Base-Backbone interact. energy: -0.173 local terms energy: -70.411328 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -401.353698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.353698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.353698 (E_RNA) where: Base-Base interactions energy: -267.901 where: short stacking energy: -122.313 Base-Backbone interact. energy: -0.102 local terms energy: -133.350222 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -37.181 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: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -381.523442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.523442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.523442 (E_RNA) where: Base-Base interactions energy: -262.888 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.186 local terms energy: -118.450230 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -374.199325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.199325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.199325 (E_RNA) where: Base-Base interactions energy: -263.665 where: short stacking energy: -108.403 Base-Backbone interact. energy: -0.141 local terms energy: -110.392985 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -316.901953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.901953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.901953 (E_RNA) where: Base-Base interactions energy: -214.129 where: short stacking energy: -86.937 Base-Backbone interact. energy: 0.156 local terms energy: -102.928709 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -15.754 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: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -317.137606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.137606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.137606 (E_RNA) where: Base-Base interactions energy: -209.595 where: short stacking energy: -88.400 Base-Backbone interact. energy: -0.728 local terms energy: -106.814621 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -306.233750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.233750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.233750 (E_RNA) where: Base-Base interactions energy: -212.743 where: short stacking energy: -88.236 Base-Backbone interact. energy: -0.656 local terms energy: -92.834482 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -295.196261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.196261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.196261 (E_RNA) where: Base-Base interactions energy: -186.759 where: short stacking energy: -78.005 Base-Backbone interact. energy: -1.113 local terms energy: -107.324756 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -25.470 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -116.992408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.992408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.992408 (E_RNA) where: Base-Base interactions energy: -38.375 where: short stacking energy: -37.972 Base-Backbone interact. energy: -0.086 local terms energy: -78.531332 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -113.672917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.672917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.672917 (E_RNA) where: Base-Base interactions energy: -37.604 where: short stacking energy: -36.343 Base-Backbone interact. energy: 0.579 local terms energy: -76.648050 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -0.094 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: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -112.472688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.472688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.472688 (E_RNA) where: Base-Base interactions energy: -48.409 where: short stacking energy: -47.181 Base-Backbone interact. energy: -0.285 local terms energy: -63.778845 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -393.526387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.526387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.526387 (E_RNA) where: Base-Base interactions energy: -270.523 where: short stacking energy: -124.603 Base-Backbone interact. energy: -0.531 local terms energy: -122.472410 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -378.986386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.986386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.986386 (E_RNA) where: Base-Base interactions energy: -255.527 where: short stacking energy: -104.478 Base-Backbone interact. energy: -0.287 local terms energy: -123.172544 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -378.174730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.174730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.174730 (E_RNA) where: Base-Base interactions energy: -258.048 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.043 local terms energy: -120.083251 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -333.276227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.276227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.276227 (E_RNA) where: Base-Base interactions energy: -233.442 where: short stacking energy: -86.172 Base-Backbone interact. energy: -0.064 local terms energy: -99.770771 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -298.845541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.845541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.845541 (E_RNA) where: Base-Base interactions energy: -196.990 where: short stacking energy: -78.872 Base-Backbone interact. energy: 0.288 local terms energy: -102.143625 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -313.301054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.301054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.301054 (E_RNA) where: Base-Base interactions energy: -216.263 where: short stacking energy: -87.494 Base-Backbone interact. energy: 0.173 local terms energy: -97.211121 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -294.826361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.826361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.826361 (E_RNA) where: Base-Base interactions energy: -213.781 where: short stacking energy: -74.125 Base-Backbone interact. energy: -1.043 local terms energy: -80.003301 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -126.878987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.878987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.878987 (E_RNA) where: Base-Base interactions energy: -46.739 where: short stacking energy: -43.634 Base-Backbone interact. energy: -0.355 local terms energy: -79.784654 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -9.854 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: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -107.876034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.876034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.876034 (E_RNA) where: Base-Base interactions energy: -25.545 where: short stacking energy: -25.545 Base-Backbone interact. energy: -0.187 local terms energy: -82.143552 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -106.973786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.973786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.973786 (E_RNA) where: Base-Base interactions energy: -36.282 where: short stacking energy: -33.149 Base-Backbone interact. energy: -0.213 local terms energy: -70.479083 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -3.409 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -395.675128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.675128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.675128 (E_RNA) where: Base-Base interactions energy: -272.389 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.505 local terms energy: -122.780926 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -37.841 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: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -390.060386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.060386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.060386 (E_RNA) where: Base-Base interactions energy: -258.619 where: short stacking energy: -119.311 Base-Backbone interact. energy: -0.366 local terms energy: -131.076271 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -35.568 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: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -376.239193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.239193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.239193 (E_RNA) where: Base-Base interactions energy: -247.431 where: short stacking energy: -113.831 Base-Backbone interact. energy: -1.289 local terms energy: -127.519150 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -344.716501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.716501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.716501 (E_RNA) where: Base-Base interactions energy: -237.368 where: short stacking energy: -100.426 Base-Backbone interact. energy: -0.741 local terms energy: -106.607849 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -26.664 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -327.978736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.978736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.978736 (E_RNA) where: Base-Base interactions energy: -214.534 where: short stacking energy: -98.202 Base-Backbone interact. energy: -0.205 local terms energy: -113.240260 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -30.021 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: 368 Temperature: 1.150000 Total energy: -303.276522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.276522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.276522 (E_RNA) where: Base-Base interactions energy: -202.531 where: short stacking energy: -83.629 Base-Backbone interact. energy: -0.179 local terms energy: -100.566984 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -13.686 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: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -157.798498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.798498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.798498 (E_RNA) where: Base-Base interactions energy: -86.686 where: short stacking energy: -33.740 Base-Backbone interact. energy: -0.208 local terms energy: -70.904338 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -4.292 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: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -289.704180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.704180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.704180 (E_RNA) where: Base-Base interactions energy: -196.901 where: short stacking energy: -83.292 Base-Backbone interact. energy: -0.545 local terms energy: -92.258269 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -14.627 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: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -110.781365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.781365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.781365 (E_RNA) where: Base-Base interactions energy: -39.666 where: short stacking energy: -39.654 Base-Backbone interact. energy: -0.361 local terms energy: -70.754148 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -13.874 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -114.050245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.050245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.050245 (E_RNA) where: Base-Base interactions energy: -44.363 where: short stacking energy: -31.967 Base-Backbone interact. energy: -0.205 local terms energy: -69.482513 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -393.618666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.618666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.618666 (E_RNA) where: Base-Base interactions energy: -272.719 where: short stacking energy: -125.688 Base-Backbone interact. energy: 0.777 local terms energy: -121.675988 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -381.276131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.276131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.276131 (E_RNA) where: Base-Base interactions energy: -254.509 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.023 local terms energy: -126.744396 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -392.374964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.374964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.374964 (E_RNA) where: Base-Base interactions energy: -260.415 where: short stacking energy: -120.426 Base-Backbone interact. energy: -0.731 local terms energy: -131.228314 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -343.107412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.107412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.107412 (E_RNA) where: Base-Base interactions energy: -231.845 where: short stacking energy: -104.523 Base-Backbone interact. energy: -0.561 local terms energy: -110.702275 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -338.014785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.014785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.014785 (E_RNA) where: Base-Base interactions energy: -236.426 where: short stacking energy: -100.658 Base-Backbone interact. energy: -0.095 local terms energy: -101.494168 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -325.943538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.943538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.943538 (E_RNA) where: Base-Base interactions energy: -226.104 where: short stacking energy: -94.565 Base-Backbone interact. energy: -0.287 local terms energy: -99.552274 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -183.377291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.377291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.377291 (E_RNA) where: Base-Base interactions energy: -103.815 where: short stacking energy: -55.069 Base-Backbone interact. energy: -0.392 local terms energy: -79.170592 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -10.330 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: 369 Temperature: 1.250000 Total energy: -279.310612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.310612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.310612 (E_RNA) where: Base-Base interactions energy: -182.112 where: short stacking energy: -68.381 Base-Backbone interact. energy: -0.253 local terms energy: -96.945592 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -18.110 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -115.074201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.074201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.074201 (E_RNA) where: Base-Base interactions energy: -48.194 where: short stacking energy: -36.466 Base-Backbone interact. energy: -0.614 local terms energy: -66.266156 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: 1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -112.054962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.054962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.054962 (E_RNA) where: Base-Base interactions energy: -54.416 where: short stacking energy: -48.935 Base-Backbone interact. energy: -0.013 local terms energy: -57.625964 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: 0.983 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -396.821655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.821655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.821655 (E_RNA) where: Base-Base interactions energy: -269.249 where: short stacking energy: -124.429 Base-Backbone interact. energy: -0.394 local terms energy: -127.178167 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -389.910398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.910398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.910398 (E_RNA) where: Base-Base interactions energy: -261.895 where: short stacking energy: -120.064 Base-Backbone interact. energy: -0.073 local terms energy: -127.942700 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -379.052734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.052734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.052734 (E_RNA) where: Base-Base interactions energy: -252.162 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.309 local terms energy: -126.581045 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -348.547194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.547194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.547194 (E_RNA) where: Base-Base interactions energy: -231.085 where: short stacking energy: -93.708 Base-Backbone interact. energy: -0.071 local terms energy: -117.391133 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -329.888888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.888888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.888888 (E_RNA) where: Base-Base interactions energy: -221.476 where: short stacking energy: -92.043 Base-Backbone interact. energy: -0.146 local terms energy: -108.266848 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -25.898 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: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -337.997576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.997576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.997576 (E_RNA) where: Base-Base interactions energy: -230.050 where: short stacking energy: -81.736 Base-Backbone interact. energy: 0.033 local terms energy: -107.980078 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -313.838015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.838015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.838015 (E_RNA) where: Base-Base interactions energy: -211.916 where: short stacking energy: -86.272 Base-Backbone interact. energy: -0.991 local terms energy: -100.931184 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -173.016269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.016269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.016269 (E_RNA) where: Base-Base interactions energy: -91.615 where: short stacking energy: -53.752 Base-Backbone interact. energy: 1.577 local terms energy: -82.978454 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -117.029960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.029960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.029960 (E_RNA) where: Base-Base interactions energy: -44.480 where: short stacking energy: -32.067 Base-Backbone interact. energy: -0.224 local terms energy: -72.326765 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -114.807715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.807715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.807715 (E_RNA) where: Base-Base interactions energy: -43.383 where: short stacking energy: -33.117 Base-Backbone interact. energy: -0.898 local terms energy: -70.526866 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -408.871329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.871329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.871329 (E_RNA) where: Base-Base interactions energy: -274.948 where: short stacking energy: -124.585 Base-Backbone interact. energy: -2.475 local terms energy: -131.448326 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -38.268 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -380.622465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.622465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.622465 (E_RNA) where: Base-Base interactions energy: -255.989 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.048 local terms energy: -124.586015 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -377.549384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.549384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.549384 (E_RNA) where: Base-Base interactions energy: -257.710 where: short stacking energy: -112.491 Base-Backbone interact. energy: -0.125 local terms energy: -119.714206 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -348.521708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.521708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.521708 (E_RNA) where: Base-Base interactions energy: -237.762 where: short stacking energy: -104.453 Base-Backbone interact. energy: -0.143 local terms energy: -110.616387 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -29.549 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: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -330.016699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.016699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.016699 (E_RNA) where: Base-Base interactions energy: -226.269 where: short stacking energy: -83.870 Base-Backbone interact. energy: 1.261 local terms energy: -105.009418 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -29.914 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -321.326240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.326240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.326240 (E_RNA) where: Base-Base interactions energy: -223.803 where: short stacking energy: -91.606 Base-Backbone interact. energy: -0.305 local terms energy: -97.218069 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -317.196120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.196120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.196120 (E_RNA) where: Base-Base interactions energy: -206.509 where: short stacking energy: -93.560 Base-Backbone interact. energy: -0.771 local terms energy: -109.916049 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -166.680174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.680174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.680174 (E_RNA) where: Base-Base interactions energy: -92.842 where: short stacking energy: -46.450 Base-Backbone interact. energy: 0.536 local terms energy: -74.374301 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -116.713427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.713427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.713427 (E_RNA) where: Base-Base interactions energy: -42.788 where: short stacking energy: -40.740 Base-Backbone interact. energy: -0.395 local terms energy: -73.529816 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -112.280470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.280470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.280470 (E_RNA) where: Base-Base interactions energy: -36.153 where: short stacking energy: -28.898 Base-Backbone interact. energy: -0.270 local terms energy: -75.857651 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: 0.214 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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -395.826500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.826500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.826500 (E_RNA) where: Base-Base interactions energy: -271.968 where: short stacking energy: -124.313 Base-Backbone interact. energy: -0.220 local terms energy: -123.638084 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -382.832956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.832956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.832956 (E_RNA) where: Base-Base interactions energy: -263.541 where: short stacking energy: -117.696 Base-Backbone interact. energy: -0.006 local terms energy: -119.286147 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -362.247607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.247607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.247607 (E_RNA) where: Base-Base interactions energy: -242.546 where: short stacking energy: -105.526 Base-Backbone interact. energy: -0.524 local terms energy: -119.177907 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -370.434712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.434712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.434712 (E_RNA) where: Base-Base interactions energy: -257.249 where: short stacking energy: -116.558 Base-Backbone interact. energy: -0.371 local terms energy: -112.814444 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -323.326721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.326721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.326721 (E_RNA) where: Base-Base interactions energy: -217.646 where: short stacking energy: -95.239 Base-Backbone interact. energy: 0.939 local terms energy: -106.620242 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -26.905 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: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -332.381888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.381888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.381888 (E_RNA) where: Base-Base interactions energy: -236.038 where: short stacking energy: -100.110 Base-Backbone interact. energy: -0.583 local terms energy: -95.760528 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -314.107712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.107712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.107712 (E_RNA) where: Base-Base interactions energy: -208.995 where: short stacking energy: -79.638 Base-Backbone interact. energy: -0.564 local terms energy: -104.548850 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -159.549117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.549117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.549117 (E_RNA) where: Base-Base interactions energy: -77.085 where: short stacking energy: -49.193 Base-Backbone interact. energy: 0.171 local terms energy: -82.634659 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -128.734414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.734414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.734414 (E_RNA) where: Base-Base interactions energy: -53.975 where: short stacking energy: -42.713 Base-Backbone interact. energy: 1.228 local terms energy: -75.987929 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -6.178 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -111.083002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.083002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.083002 (E_RNA) where: Base-Base interactions energy: -50.488 where: short stacking energy: -30.238 Base-Backbone interact. energy: -0.124 local terms energy: -60.470998 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: 4.430 tors. eta vs tors. theta energy: 2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -399.564073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.564073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.564073 (E_RNA) where: Base-Base interactions energy: -271.660 where: short stacking energy: -125.385 Base-Backbone interact. energy: -0.130 local terms energy: -127.774272 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -374.046922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.046922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.046922 (E_RNA) where: Base-Base interactions energy: -251.906 where: short stacking energy: -115.271 Base-Backbone interact. energy: -0.592 local terms energy: -121.548710 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -334.893882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.893882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.893882 (E_RNA) where: Base-Base interactions energy: -226.168 where: short stacking energy: -79.671 Base-Backbone interact. energy: -1.117 local terms energy: -107.609393 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -372.599063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.599063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.599063 (E_RNA) where: Base-Base interactions energy: -258.561 where: short stacking energy: -110.583 Base-Backbone interact. energy: -0.032 local terms energy: -114.005701 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -338.464278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.464278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.464278 (E_RNA) where: Base-Base interactions energy: -232.547 where: short stacking energy: -102.711 Base-Backbone interact. energy: 1.285 local terms energy: -107.202035 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -340.757580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.757580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.757580 (E_RNA) where: Base-Base interactions energy: -240.052 where: short stacking energy: -93.900 Base-Backbone interact. energy: 1.335 local terms energy: -102.041254 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -23.547 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: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -276.470259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.470259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.470259 (E_RNA) where: Base-Base interactions energy: -193.520 where: short stacking energy: -72.449 Base-Backbone interact. energy: -0.506 local terms energy: -82.444476 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -20.101 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -121.544996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.544996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.544996 (E_RNA) where: Base-Base interactions energy: -45.585 where: short stacking energy: -39.268 Base-Backbone interact. energy: -0.277 local terms energy: -75.683079 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -154.819755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.819755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.819755 (E_RNA) where: Base-Base interactions energy: -74.748 where: short stacking energy: -39.250 Base-Backbone interact. energy: 0.207 local terms energy: -80.279121 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -14.527 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: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -106.708179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.708179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.708179 (E_RNA) where: Base-Base interactions energy: -40.620 where: short stacking energy: -33.056 Base-Backbone interact. energy: -0.845 local terms energy: -65.242555 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -5.308 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: 374 Temperature: 0.900000 Total energy: -388.876635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.876635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.876635 (E_RNA) where: Base-Base interactions energy: -257.128 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.005 local terms energy: -131.743614 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -38.888 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: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -392.115729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.115729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.115729 (E_RNA) where: Base-Base interactions energy: -267.898 where: short stacking energy: -120.148 Base-Backbone interact. energy: -0.656 local terms energy: -123.562486 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -37.866 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: 374 Temperature: 1.000000 Total energy: -369.871653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.871653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.871653 (E_RNA) where: Base-Base interactions energy: -257.104 where: short stacking energy: -107.742 Base-Backbone interact. energy: -0.036 local terms energy: -112.731394 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -336.541066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.541066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.541066 (E_RNA) where: Base-Base interactions energy: -229.604 where: short stacking energy: -90.212 Base-Backbone interact. energy: 0.049 local terms energy: -106.985616 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -323.005849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.005849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.005849 (E_RNA) where: Base-Base interactions energy: -224.325 where: short stacking energy: -91.336 Base-Backbone interact. energy: -0.419 local terms energy: -98.262184 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -331.524490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.524490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.524490 (E_RNA) where: Base-Base interactions energy: -225.459 where: short stacking energy: -108.513 Base-Backbone interact. energy: -0.149 local terms energy: -105.916755 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -302.111422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.111422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.111422 (E_RNA) where: Base-Base interactions energy: -210.684 where: short stacking energy: -80.094 Base-Backbone interact. energy: -0.624 local terms energy: -90.803279 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -130.287920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.287920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.287920 (E_RNA) where: Base-Base interactions energy: -46.702 where: short stacking energy: -39.839 Base-Backbone interact. energy: -0.161 local terms energy: -83.424879 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -107.552292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.552292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.552292 (E_RNA) where: Base-Base interactions energy: -34.083 where: short stacking energy: -33.002 Base-Backbone interact. energy: -0.271 local terms energy: -73.198709 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -7.052 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: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -103.782948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.782948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.782948 (E_RNA) where: Base-Base interactions energy: -36.391 where: short stacking energy: -32.258 Base-Backbone interact. energy: -0.126 local terms energy: -67.265892 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -0.774 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: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -399.871757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.871757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.871757 (E_RNA) where: Base-Base interactions energy: -259.385 where: short stacking energy: -119.457 Base-Backbone interact. energy: -1.729 local terms energy: -138.757569 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -38.663 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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -385.867196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.867196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.867196 (E_RNA) where: Base-Base interactions energy: -262.042 where: short stacking energy: -118.029 Base-Backbone interact. energy: -1.790 local terms energy: -122.035562 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -376.614266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.614266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.614266 (E_RNA) where: Base-Base interactions energy: -254.870 where: short stacking energy: -111.362 Base-Backbone interact. energy: -1.445 local terms energy: -120.298615 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -347.205653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.205653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.205653 (E_RNA) where: Base-Base interactions energy: -237.447 where: short stacking energy: -103.369 Base-Backbone interact. energy: -0.148 local terms energy: -109.610689 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -324.310084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.310084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.310084 (E_RNA) where: Base-Base interactions energy: -228.294 where: short stacking energy: -95.536 Base-Backbone interact. energy: 0.059 local terms energy: -96.074703 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -26.383 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: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -324.227399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.227399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.227399 (E_RNA) where: Base-Base interactions energy: -219.496 where: short stacking energy: -103.321 Base-Backbone interact. energy: -0.593 local terms energy: -104.139330 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -26.946 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: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -304.332016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.332016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.332016 (E_RNA) where: Base-Base interactions energy: -209.876 where: short stacking energy: -82.915 Base-Backbone interact. energy: -1.255 local terms energy: -93.200616 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -22.642 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: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -114.237947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.237947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.237947 (E_RNA) where: Base-Base interactions energy: -40.170 where: short stacking energy: -37.127 Base-Backbone interact. energy: -0.230 local terms energy: -73.837873 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -112.486141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.486141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.486141 (E_RNA) where: Base-Base interactions energy: -36.528 where: short stacking energy: -35.239 Base-Backbone interact. energy: -0.242 local terms energy: -75.716003 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -114.399766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.399766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.399766 (E_RNA) where: Base-Base interactions energy: -45.145 where: short stacking energy: -36.266 Base-Backbone interact. energy: 1.419 local terms energy: -70.674602 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -388.148556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.148556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.148556 (E_RNA) where: Base-Base interactions energy: -265.441 where: short stacking energy: -119.470 Base-Backbone interact. energy: -1.513 local terms energy: -121.194915 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -385.011486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.011486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.011486 (E_RNA) where: Base-Base interactions energy: -255.864 where: short stacking energy: -117.185 Base-Backbone interact. energy: -1.100 local terms energy: -128.047624 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -360.328243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.328243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.328243 (E_RNA) where: Base-Base interactions energy: -256.330 where: short stacking energy: -103.786 Base-Backbone interact. energy: -0.634 local terms energy: -103.364167 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -359.268509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.268509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.268509 (E_RNA) where: Base-Base interactions energy: -249.204 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.628 local terms energy: -109.436531 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -29.878 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: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -327.714851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.714851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.714851 (E_RNA) where: Base-Base interactions energy: -218.177 where: short stacking energy: -92.461 Base-Backbone interact. energy: -0.968 local terms energy: -108.569519 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -29.047 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -330.801879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.801879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.801879 (E_RNA) where: Base-Base interactions energy: -216.863 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.294 local terms energy: -113.645280 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -30.975 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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -304.290619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.290619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.290619 (E_RNA) where: Base-Base interactions energy: -195.123 where: short stacking energy: -89.992 Base-Backbone interact. energy: -0.550 local terms energy: -108.617238 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -28.740 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -114.624186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.624186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.624186 (E_RNA) where: Base-Base interactions energy: -42.541 where: short stacking energy: -42.456 Base-Backbone interact. energy: -0.753 local terms energy: -71.330560 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -5.860 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -9.832 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: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -101.525587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.525587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.525587 (E_RNA) where: Base-Base interactions energy: -30.049 where: short stacking energy: -26.876 Base-Backbone interact. energy: -1.057 local terms energy: -70.419762 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: 2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -113.247635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.247635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.247635 (E_RNA) where: Base-Base interactions energy: -43.720 where: short stacking energy: -43.720 Base-Backbone interact. energy: -0.340 local terms energy: -69.187761 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -6.140 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: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -395.414319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.414319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.414319 (E_RNA) where: Base-Base interactions energy: -267.890 where: short stacking energy: -117.871 Base-Backbone interact. energy: -0.281 local terms energy: -127.243260 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -362.771439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.771439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.771439 (E_RNA) where: Base-Base interactions energy: -244.115 where: short stacking energy: -96.129 Base-Backbone interact. energy: -0.008 local terms energy: -118.648196 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -32.414 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -374.787724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.787724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.787724 (E_RNA) where: Base-Base interactions energy: -252.073 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.019 local terms energy: -122.695786 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -378.922318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.922318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.922318 (E_RNA) where: Base-Base interactions energy: -255.616 where: short stacking energy: -112.528 Base-Backbone interact. energy: -0.299 local terms energy: -123.007836 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -337.390843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.390843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.390843 (E_RNA) where: Base-Base interactions energy: -227.652 where: short stacking energy: -106.470 Base-Backbone interact. energy: -0.162 local terms energy: -109.576643 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -331.534059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.534059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.534059 (E_RNA) where: Base-Base interactions energy: -228.147 where: short stacking energy: -93.999 Base-Backbone interact. energy: -0.014 local terms energy: -103.372916 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -326.474642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.474642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.474642 (E_RNA) where: Base-Base interactions energy: -219.875 where: short stacking energy: -82.929 Base-Backbone interact. energy: -0.060 local terms energy: -106.539744 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -120.149132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.149132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.149132 (E_RNA) where: Base-Base interactions energy: -44.931 where: short stacking energy: -42.843 Base-Backbone interact. energy: -0.271 local terms energy: -74.947626 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -119.836695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.836695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.836695 (E_RNA) where: Base-Base interactions energy: -37.544 where: short stacking energy: -37.544 Base-Backbone interact. energy: 0.306 local terms energy: -82.598877 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -96.976867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.976867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.976867 (E_RNA) where: Base-Base interactions energy: -32.700 where: short stacking energy: -25.914 Base-Backbone interact. energy: -0.993 local terms energy: -63.284476 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -380.198747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.198747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.198747 (E_RNA) where: Base-Base interactions energy: -249.042 where: short stacking energy: -104.470 Base-Backbone interact. energy: -0.600 local terms energy: -130.555838 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -32.887 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: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -385.744401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.744401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.744401 (E_RNA) where: Base-Base interactions energy: -260.766 where: short stacking energy: -117.259 Base-Backbone interact. energy: -0.000 local terms energy: -124.978323 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -375.363422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.363422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.363422 (E_RNA) where: Base-Base interactions energy: -255.050 where: short stacking energy: -118.174 Base-Backbone interact. energy: -0.512 local terms energy: -119.801179 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -36.931 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: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -375.552945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.552945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.552945 (E_RNA) where: Base-Base interactions energy: -250.366 where: short stacking energy: -113.951 Base-Backbone interact. energy: -0.093 local terms energy: -125.094126 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -340.434998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.434998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.434998 (E_RNA) where: Base-Base interactions energy: -228.705 where: short stacking energy: -91.525 Base-Backbone interact. energy: -0.044 local terms energy: -111.685961 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -331.091346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.091346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.091346 (E_RNA) where: Base-Base interactions energy: -218.505 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.100 local terms energy: -112.486657 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -27.895 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: 378 Temperature: 1.200000 Total energy: -308.643888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.643888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.643888 (E_RNA) where: Base-Base interactions energy: -207.294 where: short stacking energy: -83.221 Base-Backbone interact. energy: -0.236 local terms energy: -101.113847 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -125.613633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.613633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.613633 (E_RNA) where: Base-Base interactions energy: -49.384 where: short stacking energy: -29.733 Base-Backbone interact. energy: 0.896 local terms energy: -77.125943 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -106.009910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.009910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.009910 (E_RNA) where: Base-Base interactions energy: -40.968 where: short stacking energy: -40.344 Base-Backbone interact. energy: -0.234 local terms energy: -64.808128 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -4.184 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: 378 Temperature: 1.350000 Total energy: -113.758458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.758458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.758458 (E_RNA) where: Base-Base interactions energy: -38.570 where: short stacking energy: -32.863 Base-Backbone interact. energy: -0.623 local terms energy: -74.566263 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -368.901277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.901277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.901277 (E_RNA) where: Base-Base interactions energy: -248.190 where: short stacking energy: -102.894 Base-Backbone interact. energy: -0.060 local terms energy: -120.651548 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -387.206806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.206806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.206806 (E_RNA) where: Base-Base interactions energy: -264.168 where: short stacking energy: -112.902 Base-Backbone interact. energy: -0.072 local terms energy: -122.966956 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -35.934 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -383.959862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.959862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.959862 (E_RNA) where: Base-Base interactions energy: -262.953 where: short stacking energy: -121.610 Base-Backbone interact. energy: -0.012 local terms energy: -120.995677 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -359.948944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.948944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.948944 (E_RNA) where: Base-Base interactions energy: -252.061 where: short stacking energy: -108.001 Base-Backbone interact. energy: -0.010 local terms energy: -107.877079 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -338.290867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.290867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.290867 (E_RNA) where: Base-Base interactions energy: -232.014 where: short stacking energy: -96.976 Base-Backbone interact. energy: -1.161 local terms energy: -105.115733 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -27.407 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: 379 Temperature: 1.150000 Total energy: -308.541904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.541904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.541904 (E_RNA) where: Base-Base interactions energy: -212.897 where: short stacking energy: -75.916 Base-Backbone interact. energy: -0.298 local terms energy: -95.347049 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -315.936570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.936570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.936570 (E_RNA) where: Base-Base interactions energy: -205.227 where: short stacking energy: -88.335 Base-Backbone interact. energy: -0.325 local terms energy: -110.384153 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -29.142 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: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -128.694262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.694262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.694262 (E_RNA) where: Base-Base interactions energy: -49.262 where: short stacking energy: -47.649 Base-Backbone interact. energy: -0.291 local terms energy: -79.141020 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -107.915516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.915516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.915516 (E_RNA) where: Base-Base interactions energy: -38.201 where: short stacking energy: -29.817 Base-Backbone interact. energy: -0.096 local terms energy: -69.617655 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: 0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -110.695993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.695993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.695993 (E_RNA) where: Base-Base interactions energy: -37.934 where: short stacking energy: -26.733 Base-Backbone interact. energy: -0.164 local terms energy: -72.597333 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -373.124582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.124582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.124582 (E_RNA) where: Base-Base interactions energy: -257.936 where: short stacking energy: -96.141 Base-Backbone interact. energy: -0.629 local terms energy: -114.559272 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -28.568 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: 380 Temperature: 0.950000 Total energy: -385.395799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.395799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.395799 (E_RNA) where: Base-Base interactions energy: -265.673 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.285 local terms energy: -119.437663 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -382.748192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.748192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.748192 (E_RNA) where: Base-Base interactions energy: -263.289 where: short stacking energy: -110.720 Base-Backbone interact. energy: -0.360 local terms energy: -119.099028 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -364.545964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.545964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.545964 (E_RNA) where: Base-Base interactions energy: -246.045 where: short stacking energy: -111.389 Base-Backbone interact. energy: -0.066 local terms energy: -118.435548 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -331.400715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.400715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.400715 (E_RNA) where: Base-Base interactions energy: -225.001 where: short stacking energy: -78.888 Base-Backbone interact. energy: -0.720 local terms energy: -105.680138 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -26.624 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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -301.860876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.860876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.860876 (E_RNA) where: Base-Base interactions energy: -198.238 where: short stacking energy: -81.075 Base-Backbone interact. energy: -0.179 local terms energy: -103.443726 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -314.168700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.168700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.168700 (E_RNA) where: Base-Base interactions energy: -222.200 where: short stacking energy: -84.007 Base-Backbone interact. energy: -0.482 local terms energy: -91.486384 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -112.728850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.728850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.728850 (E_RNA) where: Base-Base interactions energy: -52.129 where: short stacking energy: -48.809 Base-Backbone interact. energy: -0.621 local terms energy: -59.978302 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -121.296901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.296901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.296901 (E_RNA) where: Base-Base interactions energy: -44.015 where: short stacking energy: -33.378 Base-Backbone interact. energy: -0.280 local terms energy: -77.001931 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -1.651 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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -109.290118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.290118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.290118 (E_RNA) where: Base-Base interactions energy: -35.735 where: short stacking energy: -33.177 Base-Backbone interact. energy: 0.225 local terms energy: -73.779745 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: 5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -370.293995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.293995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.293995 (E_RNA) where: Base-Base interactions energy: -245.000 where: short stacking energy: -105.482 Base-Backbone interact. energy: -0.018 local terms energy: -125.275791 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -379.664941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.664941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.664941 (E_RNA) where: Base-Base interactions energy: -257.700 where: short stacking energy: -110.403 Base-Backbone interact. energy: -0.258 local terms energy: -121.707775 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -393.249171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.249171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.249171 (E_RNA) where: Base-Base interactions energy: -265.558 where: short stacking energy: -120.128 Base-Backbone interact. energy: -0.003 local terms energy: -127.688068 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -358.918608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.918608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.918608 (E_RNA) where: Base-Base interactions energy: -241.038 where: short stacking energy: -103.987 Base-Backbone interact. energy: -0.325 local terms energy: -117.555453 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -322.959006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.959006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.959006 (E_RNA) where: Base-Base interactions energy: -230.975 where: short stacking energy: -84.603 Base-Backbone interact. energy: -0.672 local terms energy: -91.311733 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -23.258 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: 381 Temperature: 1.150000 Total energy: -318.429421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.429421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.429421 (E_RNA) where: Base-Base interactions energy: -224.224 where: short stacking energy: -85.455 Base-Backbone interact. energy: -0.611 local terms energy: -93.594324 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -283.731957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.731957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.731957 (E_RNA) where: Base-Base interactions energy: -187.234 where: short stacking energy: -82.307 Base-Backbone interact. energy: -0.233 local terms energy: -96.265268 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -16.412 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: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -119.459541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.459541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.459541 (E_RNA) where: Base-Base interactions energy: -40.820 where: short stacking energy: -34.921 Base-Backbone interact. energy: 0.992 local terms energy: -79.631229 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -119.248749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.248749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.248749 (E_RNA) where: Base-Base interactions energy: -45.544 where: short stacking energy: -31.124 Base-Backbone interact. energy: -0.202 local terms energy: -73.502574 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -111.664029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.664029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.664029 (E_RNA) where: Base-Base interactions energy: -46.346 where: short stacking energy: -41.391 Base-Backbone interact. energy: -0.219 local terms energy: -65.099304 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -385.663259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.663259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.663259 (E_RNA) where: Base-Base interactions energy: -270.007 where: short stacking energy: -120.416 Base-Backbone interact. energy: -0.152 local terms energy: -115.504628 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -351.872749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.872749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.872749 (E_RNA) where: Base-Base interactions energy: -239.582 where: short stacking energy: -103.466 Base-Backbone interact. energy: -0.123 local terms energy: -112.167883 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -30.051 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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -374.502663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.502663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.502663 (E_RNA) where: Base-Base interactions energy: -256.538 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.012 local terms energy: -117.953520 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -375.470564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.470564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.470564 (E_RNA) where: Base-Base interactions energy: -250.538 where: short stacking energy: -116.432 Base-Backbone interact. energy: -0.649 local terms energy: -124.283573 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -327.936711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.936711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.936711 (E_RNA) where: Base-Base interactions energy: -229.423 where: short stacking energy: -94.433 Base-Backbone interact. energy: -0.106 local terms energy: -98.407628 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -317.803491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.803491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.803491 (E_RNA) where: Base-Base interactions energy: -215.745 where: short stacking energy: -84.889 Base-Backbone interact. energy: -1.326 local terms energy: -100.732197 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -307.940812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.940812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.940812 (E_RNA) where: Base-Base interactions energy: -197.068 where: short stacking energy: -86.171 Base-Backbone interact. energy: -0.007 local terms energy: -110.865526 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -26.502 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: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -112.639334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.639334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.639334 (E_RNA) where: Base-Base interactions energy: -47.839 where: short stacking energy: -32.620 Base-Backbone interact. energy: 0.258 local terms energy: -65.058341 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -120.131908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.131908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.131908 (E_RNA) where: Base-Base interactions energy: -33.352 where: short stacking energy: -31.168 Base-Backbone interact. energy: -0.019 local terms energy: -86.760721 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -9.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -104.855688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.855688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.855688 (E_RNA) where: Base-Base interactions energy: -35.994 where: short stacking energy: -33.987 Base-Backbone interact. energy: 1.032 local terms energy: -69.894244 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -386.376880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.376880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.376880 (E_RNA) where: Base-Base interactions energy: -260.730 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.020 local terms energy: -125.626641 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -32.125 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: 383 Temperature: 0.950000 Total energy: -383.345323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.345323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.345323 (E_RNA) where: Base-Base interactions energy: -252.081 where: short stacking energy: -114.015 Base-Backbone interact. energy: -0.236 local terms energy: -131.028151 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -35.888 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: 383 Temperature: 1.000000 Total energy: -345.892850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.892850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.892850 (E_RNA) where: Base-Base interactions energy: -239.745 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.204 local terms energy: -105.943723 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -353.640628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.640628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.640628 (E_RNA) where: Base-Base interactions energy: -242.580 where: short stacking energy: -95.674 Base-Backbone interact. energy: -0.160 local terms energy: -110.900772 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -366.993220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.993220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.993220 (E_RNA) where: Base-Base interactions energy: -241.747 where: short stacking energy: -115.576 Base-Backbone interact. energy: -0.419 local terms energy: -124.826589 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -38.728 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -330.748069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.748069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.748069 (E_RNA) where: Base-Base interactions energy: -214.929 where: short stacking energy: -87.462 Base-Backbone interact. energy: 0.575 local terms energy: -116.393600 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -329.625259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.625259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.625259 (E_RNA) where: Base-Base interactions energy: -232.014 where: short stacking energy: -96.717 Base-Backbone interact. energy: -0.072 local terms energy: -97.538658 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -116.765463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.765463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.765463 (E_RNA) where: Base-Base interactions energy: -46.112 where: short stacking energy: -39.072 Base-Backbone interact. energy: -0.153 local terms energy: -70.501034 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -114.117315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.117315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.117315 (E_RNA) where: Base-Base interactions energy: -34.672 where: short stacking energy: -34.069 Base-Backbone interact. energy: -0.147 local terms energy: -79.298617 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -9.469 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: 383 Temperature: 1.350000 Total energy: -113.493695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.493695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.493695 (E_RNA) where: Base-Base interactions energy: -36.313 where: short stacking energy: -33.021 Base-Backbone interact. energy: -0.101 local terms energy: -77.079692 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -392.736941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.736941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.736941 (E_RNA) where: Base-Base interactions energy: -269.205 where: short stacking energy: -122.089 Base-Backbone interact. energy: -0.292 local terms energy: -123.239452 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -379.968225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.968225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.968225 (E_RNA) where: Base-Base interactions energy: -261.142 where: short stacking energy: -106.687 Base-Backbone interact. energy: -0.099 local terms energy: -118.726958 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -32.033 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -357.783615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.783615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.783615 (E_RNA) where: Base-Base interactions energy: -244.378 where: short stacking energy: -104.733 Base-Backbone interact. energy: -0.299 local terms energy: -113.107532 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -29.222 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: 384 Temperature: 1.050000 Total energy: -350.582897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.582897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.582897 (E_RNA) where: Base-Base interactions energy: -236.906 where: short stacking energy: -96.367 Base-Backbone interact. energy: -0.316 local terms energy: -113.360697 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -358.337705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.337705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.337705 (E_RNA) where: Base-Base interactions energy: -242.283 where: short stacking energy: -114.090 Base-Backbone interact. energy: -0.473 local terms energy: -115.581678 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -319.987654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.987654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.987654 (E_RNA) where: Base-Base interactions energy: -218.842 where: short stacking energy: -86.980 Base-Backbone interact. energy: -0.080 local terms energy: -101.066141 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -315.062233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.062233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.062233 (E_RNA) where: Base-Base interactions energy: -214.712 where: short stacking energy: -86.195 Base-Backbone interact. energy: -0.022 local terms energy: -100.328342 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -111.596049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.596049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.596049 (E_RNA) where: Base-Base interactions energy: -45.499 where: short stacking energy: -37.360 Base-Backbone interact. energy: -0.454 local terms energy: -65.642582 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -2.078 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -122.912622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.912622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.912622 (E_RNA) where: Base-Base interactions energy: -54.162 where: short stacking energy: -25.707 Base-Backbone interact. energy: 1.066 local terms energy: -69.816381 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: 1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -106.698796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.698796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.698796 (E_RNA) where: Base-Base interactions energy: -34.762 where: short stacking energy: -31.885 Base-Backbone interact. energy: 0.529 local terms energy: -72.466552 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -398.026508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.026508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.026508 (E_RNA) where: Base-Base interactions energy: -266.391 where: short stacking energy: -119.368 Base-Backbone interact. energy: -0.001 local terms energy: -131.634488 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -386.967772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.967772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.967772 (E_RNA) where: Base-Base interactions energy: -263.725 where: short stacking energy: -120.452 Base-Backbone interact. energy: -0.342 local terms energy: -122.900862 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -33.003 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: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -356.600273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.600273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.600273 (E_RNA) where: Base-Base interactions energy: -249.839 where: short stacking energy: -95.706 Base-Backbone interact. energy: -0.146 local terms energy: -106.614932 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -376.851734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.851734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.851734 (E_RNA) where: Base-Base interactions energy: -260.985 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.013 local terms energy: -115.854026 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -340.408979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.408979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.408979 (E_RNA) where: Base-Base interactions energy: -234.469 where: short stacking energy: -97.483 Base-Backbone interact. energy: -0.007 local terms energy: -105.932963 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -329.180759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.180759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.180759 (E_RNA) where: Base-Base interactions energy: -231.205 where: short stacking energy: -89.636 Base-Backbone interact. energy: -0.042 local terms energy: -97.933505 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -25.930 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -302.532805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.532805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.532805 (E_RNA) where: Base-Base interactions energy: -212.905 where: short stacking energy: -84.468 Base-Backbone interact. energy: -0.477 local terms energy: -89.150439 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -15.979 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: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -137.297065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.297065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.297065 (E_RNA) where: Base-Base interactions energy: -66.618 where: short stacking energy: -42.069 Base-Backbone interact. energy: -0.291 local terms energy: -70.387928 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -12.522 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -117.244074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.244074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.244074 (E_RNA) where: Base-Base interactions energy: -38.882 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.128 local terms energy: -78.234387 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -16.204 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: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -117.423677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.423677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.423677 (E_RNA) where: Base-Base interactions energy: -36.079 where: short stacking energy: -31.465 Base-Backbone interact. energy: -0.177 local terms energy: -81.168165 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -391.199849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.199849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.199849 (E_RNA) where: Base-Base interactions energy: -267.475 where: short stacking energy: -122.244 Base-Backbone interact. energy: -0.194 local terms energy: -123.530764 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -39.098 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: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -387.875297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.875297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.875297 (E_RNA) where: Base-Base interactions energy: -268.062 where: short stacking energy: -121.412 Base-Backbone interact. energy: -0.001 local terms energy: -119.812073 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -371.278638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.278638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.278638 (E_RNA) where: Base-Base interactions energy: -258.327 where: short stacking energy: -113.084 Base-Backbone interact. energy: -0.969 local terms energy: -111.983137 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -351.067229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.067229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.067229 (E_RNA) where: Base-Base interactions energy: -246.898 where: short stacking energy: -106.018 Base-Backbone interact. energy: -0.147 local terms energy: -104.022014 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -28.887 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: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -328.286170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.286170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.286170 (E_RNA) where: Base-Base interactions energy: -225.797 where: short stacking energy: -84.861 Base-Backbone interact. energy: -0.493 local terms energy: -101.996679 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -25.596 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -316.975426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.975426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.975426 (E_RNA) where: Base-Base interactions energy: -224.405 where: short stacking energy: -86.924 Base-Backbone interact. energy: -0.581 local terms energy: -91.988832 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -293.451549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.451549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.451549 (E_RNA) where: Base-Base interactions energy: -200.071 where: short stacking energy: -81.115 Base-Backbone interact. energy: -0.319 local terms energy: -93.061345 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -15.462 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: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -126.487372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.487372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.487372 (E_RNA) where: Base-Base interactions energy: -52.879 where: short stacking energy: -42.711 Base-Backbone interact. energy: -0.029 local terms energy: -73.578789 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -123.947201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.947201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.947201 (E_RNA) where: Base-Base interactions energy: -45.662 where: short stacking energy: -45.662 Base-Backbone interact. energy: 0.537 local terms energy: -78.822491 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -109.783227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.783227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.783227 (E_RNA) where: Base-Base interactions energy: -33.175 where: short stacking energy: -30.533 Base-Backbone interact. energy: -0.449 local terms energy: -76.159035 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -10.601 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: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -387.121048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.121048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.121048 (E_RNA) where: Base-Base interactions energy: -266.796 where: short stacking energy: -117.092 Base-Backbone interact. energy: -1.194 local terms energy: -119.131339 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -31.400 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -376.393356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.393356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.393356 (E_RNA) where: Base-Base interactions energy: -261.189 where: short stacking energy: -113.871 Base-Backbone interact. energy: -0.000 local terms energy: -115.203910 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -35.692 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: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -374.968780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.968780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.968780 (E_RNA) where: Base-Base interactions energy: -258.333 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.056 local terms energy: -116.580507 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -32.260 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: 387 Temperature: 1.050000 Total energy: -316.779877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.779877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.779877 (E_RNA) where: Base-Base interactions energy: -215.522 where: short stacking energy: -84.391 Base-Backbone interact. energy: 0.499 local terms energy: -101.757157 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -26.352 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: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -339.291584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.291584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.291584 (E_RNA) where: Base-Base interactions energy: -230.185 where: short stacking energy: -94.899 Base-Backbone interact. energy: -0.787 local terms energy: -108.319846 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -310.013894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.013894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.013894 (E_RNA) where: Base-Base interactions energy: -215.121 where: short stacking energy: -90.766 Base-Backbone interact. energy: -0.946 local terms energy: -93.946149 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -308.215788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.215788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.215788 (E_RNA) where: Base-Base interactions energy: -211.528 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.015 local terms energy: -96.672672 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -148.924780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.924780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.924780 (E_RNA) where: Base-Base interactions energy: -79.469 where: short stacking energy: -45.471 Base-Backbone interact. energy: -1.724 local terms energy: -67.731251 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -8.232 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -4.620 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -126.105764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.105764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.105764 (E_RNA) where: Base-Base interactions energy: -61.097 where: short stacking energy: -31.307 Base-Backbone interact. energy: -0.313 local terms energy: -64.695888 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: 5.055 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: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -102.516890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.516890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.516890 (E_RNA) where: Base-Base interactions energy: -35.678 where: short stacking energy: -34.028 Base-Backbone interact. energy: 0.441 local terms energy: -67.279434 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -393.719644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.719644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.719644 (E_RNA) where: Base-Base interactions energy: -259.537 where: short stacking energy: -117.207 Base-Backbone interact. energy: -0.020 local terms energy: -134.163205 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -371.769325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.769325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.769325 (E_RNA) where: Base-Base interactions energy: -250.908 where: short stacking energy: -109.881 Base-Backbone interact. energy: -0.158 local terms energy: -120.703255 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -381.517524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.517524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.517524 (E_RNA) where: Base-Base interactions energy: -252.489 where: short stacking energy: -112.410 Base-Backbone interact. energy: -0.000 local terms energy: -129.028357 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -38.194 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -326.165671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.165671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.165671 (E_RNA) where: Base-Base interactions energy: -210.924 where: short stacking energy: -95.733 Base-Backbone interact. energy: -0.005 local terms energy: -115.236808 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -338.725139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.725139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.725139 (E_RNA) where: Base-Base interactions energy: -228.287 where: short stacking energy: -100.399 Base-Backbone interact. energy: -1.328 local terms energy: -109.110495 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -30.318 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: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -326.512198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.512198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.512198 (E_RNA) where: Base-Base interactions energy: -224.316 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.730 local terms energy: -101.465546 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -311.758712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.758712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.758712 (E_RNA) where: Base-Base interactions energy: -201.974 where: short stacking energy: -83.137 Base-Backbone interact. energy: -1.575 local terms energy: -108.210366 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -125.401422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.401422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.401422 (E_RNA) where: Base-Base interactions energy: -45.066 where: short stacking energy: -40.640 Base-Backbone interact. energy: -0.007 local terms energy: -80.328916 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -118.708938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.708938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.708938 (E_RNA) where: Base-Base interactions energy: -49.371 where: short stacking energy: -49.371 Base-Backbone interact. energy: -0.230 local terms energy: -69.107695 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -6.754 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: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -109.644091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.644091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.644091 (E_RNA) where: Base-Base interactions energy: -44.356 where: short stacking energy: -44.356 Base-Backbone interact. energy: -0.121 local terms energy: -65.167717 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -1.286 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -390.240778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.240778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.240778 (E_RNA) where: Base-Base interactions energy: -261.274 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.544 local terms energy: -128.422403 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -393.213477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.213477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.213477 (E_RNA) where: Base-Base interactions energy: -266.058 where: short stacking energy: -124.770 Base-Backbone interact. energy: -0.342 local terms energy: -126.814006 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -38.664 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -370.820540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.820540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.820540 (E_RNA) where: Base-Base interactions energy: -256.250 where: short stacking energy: -108.532 Base-Backbone interact. energy: -0.099 local terms energy: -114.471350 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -345.992182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.992182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.992182 (E_RNA) where: Base-Base interactions energy: -235.568 where: short stacking energy: -109.415 Base-Backbone interact. energy: -0.049 local terms energy: -110.374237 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -32.338 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: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -315.634517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.634517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.634517 (E_RNA) where: Base-Base interactions energy: -212.349 where: short stacking energy: -90.158 Base-Backbone interact. energy: -0.318 local terms energy: -102.967826 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -309.165994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.165994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.165994 (E_RNA) where: Base-Base interactions energy: -212.239 where: short stacking energy: -77.472 Base-Backbone interact. energy: -1.321 local terms energy: -95.605789 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -21.507 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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -290.087132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.087132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.087132 (E_RNA) where: Base-Base interactions energy: -190.583 where: short stacking energy: -71.623 Base-Backbone interact. energy: -0.139 local terms energy: -99.364700 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -21.382 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: 389 Temperature: 1.250000 Total energy: -128.619333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.619333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.619333 (E_RNA) where: Base-Base interactions energy: -49.268 where: short stacking energy: -47.778 Base-Backbone interact. energy: -0.388 local terms energy: -78.962836 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -6.258 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: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -112.447458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.447458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.447458 (E_RNA) where: Base-Base interactions energy: -52.175 where: short stacking energy: -31.022 Base-Backbone interact. energy: 0.587 local terms energy: -60.860207 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -97.217849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.217849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.217849 (E_RNA) where: Base-Base interactions energy: -34.866 where: short stacking energy: -34.282 Base-Backbone interact. energy: 2.296 local terms energy: -64.647952 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -16.269 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: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -385.683550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.683550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.683550 (E_RNA) where: Base-Base interactions energy: -263.214 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.152 local terms energy: -122.317745 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -375.585759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.585759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.585759 (E_RNA) where: Base-Base interactions energy: -254.996 where: short stacking energy: -113.725 Base-Backbone interact. energy: -0.715 local terms energy: -119.874975 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -378.497156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.497156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.497156 (E_RNA) where: Base-Base interactions energy: -255.733 where: short stacking energy: -112.856 Base-Backbone interact. energy: -0.339 local terms energy: -122.425000 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -355.384801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.384801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.384801 (E_RNA) where: Base-Base interactions energy: -245.111 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.429 local terms energy: -109.844683 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -34.413 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: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -325.575544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.575544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.575544 (E_RNA) where: Base-Base interactions energy: -225.452 where: short stacking energy: -91.597 Base-Backbone interact. energy: -0.024 local terms energy: -100.099663 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -316.567463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.567463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.567463 (E_RNA) where: Base-Base interactions energy: -212.626 where: short stacking energy: -87.259 Base-Backbone interact. energy: -0.121 local terms energy: -103.819659 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -23.445 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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -312.017113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.017113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.017113 (E_RNA) where: Base-Base interactions energy: -210.820 where: short stacking energy: -94.210 Base-Backbone interact. energy: -0.679 local terms energy: -100.517436 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -124.566545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.566545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.566545 (E_RNA) where: Base-Base interactions energy: -41.902 where: short stacking energy: -37.204 Base-Backbone interact. energy: 0.448 local terms energy: -83.111838 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -8.991 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: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -107.517476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.517476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.517476 (E_RNA) where: Base-Base interactions energy: -37.718 where: short stacking energy: -33.314 Base-Backbone interact. energy: -0.527 local terms energy: -69.272264 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: 4.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -142.179217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.179217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.179217 (E_RNA) where: Base-Base interactions energy: -65.065 where: short stacking energy: -45.217 Base-Backbone interact. energy: -0.093 local terms energy: -77.020972 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -395.469250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.469250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.469250 (E_RNA) where: Base-Base interactions energy: -271.558 where: short stacking energy: -119.443 Base-Backbone interact. energy: -0.001 local terms energy: -123.910436 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -393.396234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.396234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.396234 (E_RNA) where: Base-Base interactions energy: -266.911 where: short stacking energy: -119.388 Base-Backbone interact. energy: -0.805 local terms energy: -125.680356 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -380.090575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.090575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.090575 (E_RNA) where: Base-Base interactions energy: -263.552 where: short stacking energy: -112.725 Base-Backbone interact. energy: -0.319 local terms energy: -116.219908 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -36.267 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: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -346.809771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.809771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.809771 (E_RNA) where: Base-Base interactions energy: -235.139 where: short stacking energy: -98.280 Base-Backbone interact. energy: -0.091 local terms energy: -111.579768 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -31.845 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: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -336.041894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.041894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.041894 (E_RNA) where: Base-Base interactions energy: -227.590 where: short stacking energy: -101.483 Base-Backbone interact. energy: -0.176 local terms energy: -108.276646 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -305.123595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.123595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.123595 (E_RNA) where: Base-Base interactions energy: -199.253 where: short stacking energy: -92.342 Base-Backbone interact. energy: -0.187 local terms energy: -105.683452 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -309.368277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.368277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.368277 (E_RNA) where: Base-Base interactions energy: -204.163 where: short stacking energy: -83.407 Base-Backbone interact. energy: -0.581 local terms energy: -104.625019 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -116.663632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.663632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.663632 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -44.259 Base-Backbone interact. energy: -0.592 local terms energy: -71.812974 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -8.872 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -115.148966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.148966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.148966 (E_RNA) where: Base-Base interactions energy: -51.584 where: short stacking energy: -31.095 Base-Backbone interact. energy: -0.622 local terms energy: -62.942831 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: 3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -104.400418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.400418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.400418 (E_RNA) where: Base-Base interactions energy: -30.125 where: short stacking energy: -30.125 Base-Backbone interact. energy: 0.547 local terms energy: -74.823168 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: 3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -396.307048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.307048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.307048 (E_RNA) where: Base-Base interactions energy: -274.140 where: short stacking energy: -120.651 Base-Backbone interact. energy: -0.689 local terms energy: -121.477669 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -388.926040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.926040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.926040 (E_RNA) where: Base-Base interactions energy: -258.162 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.486 local terms energy: -130.278012 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -379.399433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.399433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.399433 (E_RNA) where: Base-Base interactions energy: -253.540 where: short stacking energy: -119.908 Base-Backbone interact. energy: -0.752 local terms energy: -125.107053 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -38.156 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: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -342.324635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.324635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.324635 (E_RNA) where: Base-Base interactions energy: -240.048 where: short stacking energy: -95.320 Base-Backbone interact. energy: -0.045 local terms energy: -102.231740 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -328.555063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.555063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.555063 (E_RNA) where: Base-Base interactions energy: -225.275 where: short stacking energy: -92.199 Base-Backbone interact. energy: -0.835 local terms energy: -102.444570 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -26.009 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -318.084157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.084157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.084157 (E_RNA) where: Base-Base interactions energy: -209.920 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.009 local terms energy: -108.155449 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -302.342203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.342203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.342203 (E_RNA) where: Base-Base interactions energy: -199.665 where: short stacking energy: -82.038 Base-Backbone interact. energy: 0.003 local terms energy: -102.680280 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -143.712100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.712100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.712100 (E_RNA) where: Base-Base interactions energy: -65.905 where: short stacking energy: -46.795 Base-Backbone interact. energy: -0.332 local terms energy: -77.474857 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -10.393 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: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -117.475603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.475603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.475603 (E_RNA) where: Base-Base interactions energy: -47.283 where: short stacking energy: -39.996 Base-Backbone interact. energy: -1.435 local terms energy: -68.757129 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -117.480305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.480305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.480305 (E_RNA) where: Base-Base interactions energy: -44.689 where: short stacking energy: -26.355 Base-Backbone interact. energy: -0.258 local terms energy: -72.533870 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: 1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -389.385317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.385317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.385317 (E_RNA) where: Base-Base interactions energy: -259.902 where: short stacking energy: -111.571 Base-Backbone interact. energy: -0.008 local terms energy: -129.475089 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -383.046170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.046170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.046170 (E_RNA) where: Base-Base interactions energy: -261.869 where: short stacking energy: -118.744 Base-Backbone interact. energy: -0.191 local terms energy: -120.985980 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -378.488143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.488143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.488143 (E_RNA) where: Base-Base interactions energy: -253.028 where: short stacking energy: -107.772 Base-Backbone interact. energy: -0.031 local terms energy: -125.429404 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -350.703674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.703674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.703674 (E_RNA) where: Base-Base interactions energy: -238.797 where: short stacking energy: -99.452 Base-Backbone interact. energy: -0.101 local terms energy: -111.805296 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -323.090655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.090655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.090655 (E_RNA) where: Base-Base interactions energy: -222.672 where: short stacking energy: -87.024 Base-Backbone interact. energy: -0.472 local terms energy: -99.947377 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -25.695 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: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -305.416168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.416168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.416168 (E_RNA) where: Base-Base interactions energy: -212.048 where: short stacking energy: -84.001 Base-Backbone interact. energy: -0.261 local terms energy: -93.107123 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -261.562193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.562193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.562193 (E_RNA) where: Base-Base interactions energy: -186.599 where: short stacking energy: -74.915 Base-Backbone interact. energy: -1.240 local terms energy: -73.722954 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -121.937926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.937926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.937926 (E_RNA) where: Base-Base interactions energy: -51.426 where: short stacking energy: -50.077 Base-Backbone interact. energy: 1.167 local terms energy: -71.678886 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -2.039 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -108.068147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.068147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.068147 (E_RNA) where: Base-Base interactions energy: -36.428 where: short stacking energy: -26.384 Base-Backbone interact. energy: -1.327 local terms energy: -70.313270 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -100.288913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.288913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.288913 (E_RNA) where: Base-Base interactions energy: -47.426 where: short stacking energy: -29.475 Base-Backbone interact. energy: -1.515 local terms energy: -51.348159 where: bonds (distance) C4'-P energy: -8.225 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -2.681 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -389.162966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.162966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.162966 (E_RNA) where: Base-Base interactions energy: -267.306 where: short stacking energy: -122.564 Base-Backbone interact. energy: -0.018 local terms energy: -121.838604 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -34.399 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: 394 Temperature: 0.950000 Total energy: -384.067075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.067075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.067075 (E_RNA) where: Base-Base interactions energy: -262.036 where: short stacking energy: -120.311 Base-Backbone interact. energy: -0.001 local terms energy: -122.029798 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -36.333 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: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -359.632579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.632579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.632579 (E_RNA) where: Base-Base interactions energy: -256.547 where: short stacking energy: -109.075 Base-Backbone interact. energy: 0.933 local terms energy: -104.018003 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -342.546996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.546996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.546996 (E_RNA) where: Base-Base interactions energy: -230.479 where: short stacking energy: -93.993 Base-Backbone interact. energy: -0.021 local terms energy: -112.046571 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -318.581311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.581311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.581311 (E_RNA) where: Base-Base interactions energy: -227.090 where: short stacking energy: -99.827 Base-Backbone interact. energy: -0.064 local terms energy: -91.427321 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -24.066 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: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -337.059263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.059263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.059263 (E_RNA) where: Base-Base interactions energy: -233.169 where: short stacking energy: -95.129 Base-Backbone interact. energy: -0.104 local terms energy: -103.785675 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -275.398129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.398129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.398129 (E_RNA) where: Base-Base interactions energy: -168.209 where: short stacking energy: -79.312 Base-Backbone interact. energy: -0.617 local terms energy: -106.572257 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -26.599 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: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -118.200192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.200192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.200192 (E_RNA) where: Base-Base interactions energy: -42.198 where: short stacking energy: -37.992 Base-Backbone interact. energy: 0.764 local terms energy: -76.766793 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -109.672039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.672039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.672039 (E_RNA) where: Base-Base interactions energy: -36.780 where: short stacking energy: -29.726 Base-Backbone interact. energy: -0.219 local terms energy: -72.673082 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -2.126 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: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -113.588581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.588581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.588581 (E_RNA) where: Base-Base interactions energy: -47.740 where: short stacking energy: -38.753 Base-Backbone interact. energy: -0.192 local terms energy: -65.655828 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -385.826047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.826047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.826047 (E_RNA) where: Base-Base interactions energy: -264.523 where: short stacking energy: -122.531 Base-Backbone interact. energy: -0.024 local terms energy: -121.279201 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -397.758056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.758056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.758056 (E_RNA) where: Base-Base interactions energy: -269.664 where: short stacking energy: -122.192 Base-Backbone interact. energy: -0.363 local terms energy: -127.731044 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -352.885866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.885866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.885866 (E_RNA) where: Base-Base interactions energy: -246.542 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.119 local terms energy: -106.224999 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -343.000382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.000382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.000382 (E_RNA) where: Base-Base interactions energy: -238.034 where: short stacking energy: -93.400 Base-Backbone interact. energy: -0.070 local terms energy: -104.896303 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -339.937138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.937138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.937138 (E_RNA) where: Base-Base interactions energy: -232.071 where: short stacking energy: -95.577 Base-Backbone interact. energy: -0.052 local terms energy: -107.813318 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -332.927380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.927380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.927380 (E_RNA) where: Base-Base interactions energy: -232.470 where: short stacking energy: -99.606 Base-Backbone interact. energy: -0.411 local terms energy: -100.046774 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -279.352669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.352669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.352669 (E_RNA) where: Base-Base interactions energy: -187.510 where: short stacking energy: -87.746 Base-Backbone interact. energy: -0.459 local terms energy: -91.384110 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -123.500305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.500305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.500305 (E_RNA) where: Base-Base interactions energy: -54.889 where: short stacking energy: -40.673 Base-Backbone interact. energy: -0.130 local terms energy: -68.481529 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -4.329 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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -117.800643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.800643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.800643 (E_RNA) where: Base-Base interactions energy: -41.603 where: short stacking energy: -37.042 Base-Backbone interact. energy: 0.525 local terms energy: -76.722545 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -113.803248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.803248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.803248 (E_RNA) where: Base-Base interactions energy: -38.108 where: short stacking energy: -27.868 Base-Backbone interact. energy: -0.251 local terms energy: -75.444533 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -5.622 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: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -394.605961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.605961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.605961 (E_RNA) where: Base-Base interactions energy: -258.519 where: short stacking energy: -121.943 Base-Backbone interact. energy: -0.009 local terms energy: -136.077411 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -385.437039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.437039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.437039 (E_RNA) where: Base-Base interactions energy: -266.801 where: short stacking energy: -112.079 Base-Backbone interact. energy: -0.120 local terms energy: -118.515945 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -377.705870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.705870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.705870 (E_RNA) where: Base-Base interactions energy: -254.568 where: short stacking energy: -109.011 Base-Backbone interact. energy: -0.556 local terms energy: -122.582314 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -345.995745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.995745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.995745 (E_RNA) where: Base-Base interactions energy: -236.309 where: short stacking energy: -96.189 Base-Backbone interact. energy: -0.239 local terms energy: -109.447302 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -339.883828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.883828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.883828 (E_RNA) where: Base-Base interactions energy: -229.043 where: short stacking energy: -90.586 Base-Backbone interact. energy: -0.151 local terms energy: -110.690735 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -29.535 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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -327.881918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.881918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.881918 (E_RNA) where: Base-Base interactions energy: -226.429 where: short stacking energy: -103.940 Base-Backbone interact. energy: 0.298 local terms energy: -101.751179 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -26.108 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: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -260.208187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.208187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.208187 (E_RNA) where: Base-Base interactions energy: -156.042 where: short stacking energy: -74.441 Base-Backbone interact. energy: -0.353 local terms energy: -103.812543 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -119.769991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.769991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.769991 (E_RNA) where: Base-Base interactions energy: -53.118 where: short stacking energy: -43.618 Base-Backbone interact. energy: -0.451 local terms energy: -66.201355 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -1.516 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -111.281913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.281913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.281913 (E_RNA) where: Base-Base interactions energy: -40.794 where: short stacking energy: -33.696 Base-Backbone interact. energy: -1.015 local terms energy: -69.472551 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -117.866062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.866062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.866062 (E_RNA) where: Base-Base interactions energy: -54.875 where: short stacking energy: -24.994 Base-Backbone interact. energy: 0.616 local terms energy: -63.607109 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -405.274226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.274226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.274226 (E_RNA) where: Base-Base interactions energy: -275.081 where: short stacking energy: -123.098 Base-Backbone interact. energy: -1.096 local terms energy: -129.097712 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -378.751201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.751201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.751201 (E_RNA) where: Base-Base interactions energy: -255.051 where: short stacking energy: -117.574 Base-Backbone interact. energy: -0.097 local terms energy: -123.603380 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -376.258789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.258789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.258789 (E_RNA) where: Base-Base interactions energy: -256.285 where: short stacking energy: -117.860 Base-Backbone interact. energy: -0.110 local terms energy: -119.864366 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -36.885 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -316.319432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.319432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.319432 (E_RNA) where: Base-Base interactions energy: -217.996 where: short stacking energy: -96.692 Base-Backbone interact. energy: -0.120 local terms energy: -98.203047 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -24.518 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: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -336.774510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.774510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.774510 (E_RNA) where: Base-Base interactions energy: -231.469 where: short stacking energy: -96.661 Base-Backbone interact. energy: -0.454 local terms energy: -104.851962 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -308.324875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.324875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.324875 (E_RNA) where: Base-Base interactions energy: -209.869 where: short stacking energy: -90.967 Base-Backbone interact. energy: -0.069 local terms energy: -98.386766 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -306.541472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.541472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.541472 (E_RNA) where: Base-Base interactions energy: -210.593 where: short stacking energy: -84.151 Base-Backbone interact. energy: -0.088 local terms energy: -95.861273 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -9.572 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -112.459772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.459772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.459772 (E_RNA) where: Base-Base interactions energy: -33.927 where: short stacking energy: -33.060 Base-Backbone interact. energy: -0.268 local terms energy: -78.265153 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: 1.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -117.947530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.947530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.947530 (E_RNA) where: Base-Base interactions energy: -41.087 where: short stacking energy: -37.007 Base-Backbone interact. energy: 0.239 local terms energy: -77.099110 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -100.463347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.463347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.463347 (E_RNA) where: Base-Base interactions energy: -32.117 where: short stacking energy: -29.126 Base-Backbone interact. energy: -0.934 local terms energy: -67.412532 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: 0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -404.160688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.160688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.160688 (E_RNA) where: Base-Base interactions energy: -275.133 where: short stacking energy: -119.012 Base-Backbone interact. energy: -0.005 local terms energy: -129.022888 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -379.611770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.611770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.611770 (E_RNA) where: Base-Base interactions energy: -263.339 where: short stacking energy: -116.889 Base-Backbone interact. energy: -0.746 local terms energy: -115.526759 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -368.013314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.013314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.013314 (E_RNA) where: Base-Base interactions energy: -242.183 where: short stacking energy: -106.979 Base-Backbone interact. energy: -0.072 local terms energy: -125.758306 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -314.373615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.373615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.373615 (E_RNA) where: Base-Base interactions energy: -212.915 where: short stacking energy: -95.529 Base-Backbone interact. energy: -0.225 local terms energy: -101.233352 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -325.989862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.989862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.989862 (E_RNA) where: Base-Base interactions energy: -218.831 where: short stacking energy: -92.538 Base-Backbone interact. energy: -1.179 local terms energy: -105.980167 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -307.414838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.414838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.414838 (E_RNA) where: Base-Base interactions energy: -209.155 where: short stacking energy: -81.662 Base-Backbone interact. energy: -0.256 local terms energy: -98.004047 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -323.350969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.350969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.350969 (E_RNA) where: Base-Base interactions energy: -225.264 where: short stacking energy: -94.821 Base-Backbone interact. energy: -0.059 local terms energy: -98.027986 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -130.830104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.830104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.830104 (E_RNA) where: Base-Base interactions energy: -54.617 where: short stacking energy: -49.101 Base-Backbone interact. energy: -0.153 local terms energy: -76.059560 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -127.675673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.675673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.675673 (E_RNA) where: Base-Base interactions energy: -60.414 where: short stacking energy: -36.963 Base-Backbone interact. energy: 0.049 local terms energy: -67.310843 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -118.653867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.653867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.653867 (E_RNA) where: Base-Base interactions energy: -46.607 where: short stacking energy: -44.469 Base-Backbone interact. energy: -0.207 local terms energy: -71.839920 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -9.722 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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -397.576291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.576291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.576291 (E_RNA) where: Base-Base interactions energy: -273.524 where: short stacking energy: -126.177 Base-Backbone interact. energy: -0.004 local terms energy: -124.048442 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -380.235461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.235461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.235461 (E_RNA) where: Base-Base interactions energy: -261.600 where: short stacking energy: -115.969 Base-Backbone interact. energy: -0.011 local terms energy: -118.624363 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -372.088625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.088625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.088625 (E_RNA) where: Base-Base interactions energy: -247.433 where: short stacking energy: -114.757 Base-Backbone interact. energy: -0.167 local terms energy: -124.487839 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -33.360 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -337.955527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.955527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.955527 (E_RNA) where: Base-Base interactions energy: -236.986 where: short stacking energy: -92.646 Base-Backbone interact. energy: -0.018 local terms energy: -100.951308 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -316.146287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.146287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.146287 (E_RNA) where: Base-Base interactions energy: -211.615 where: short stacking energy: -91.955 Base-Backbone interact. energy: 0.722 local terms energy: -105.253693 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -339.227334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.227334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.227334 (E_RNA) where: Base-Base interactions energy: -227.581 where: short stacking energy: -103.344 Base-Backbone interact. energy: -1.017 local terms energy: -110.629093 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -33.227 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: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -314.911344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.911344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.911344 (E_RNA) where: Base-Base interactions energy: -214.087 where: short stacking energy: -90.811 Base-Backbone interact. energy: -0.699 local terms energy: -100.125844 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -26.277 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: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -125.592085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.592085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.592085 (E_RNA) where: Base-Base interactions energy: -47.302 where: short stacking energy: -43.642 Base-Backbone interact. energy: -1.481 local terms energy: -76.809215 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -7.203 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -110.422732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.422732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.422732 (E_RNA) where: Base-Base interactions energy: -38.264 where: short stacking energy: -35.832 Base-Backbone interact. energy: -0.768 local terms energy: -71.390538 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: 0.500 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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -119.341800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.341800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.341800 (E_RNA) where: Base-Base interactions energy: -40.919 where: short stacking energy: -41.219 Base-Backbone interact. energy: -0.248 local terms energy: -78.174730 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -390.232697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.232697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.232697 (E_RNA) where: Base-Base interactions energy: -261.188 where: short stacking energy: -116.795 Base-Backbone interact. energy: -0.336 local terms energy: -128.708862 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -389.912743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.912743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.912743 (E_RNA) where: Base-Base interactions energy: -264.154 where: short stacking energy: -116.011 Base-Backbone interact. energy: -0.624 local terms energy: -125.134749 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -372.928949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.928949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.928949 (E_RNA) where: Base-Base interactions energy: -251.782 where: short stacking energy: -104.756 Base-Backbone interact. energy: -0.243 local terms energy: -120.904456 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -335.935550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.935550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.935550 (E_RNA) where: Base-Base interactions energy: -234.414 where: short stacking energy: -92.387 Base-Backbone interact. energy: -0.127 local terms energy: -101.394727 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -340.199958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.199958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.199958 (E_RNA) where: Base-Base interactions energy: -231.704 where: short stacking energy: -95.180 Base-Backbone interact. energy: -0.464 local terms energy: -108.032252 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -25.430 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -301.710223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.710223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.710223 (E_RNA) where: Base-Base interactions energy: -201.252 where: short stacking energy: -73.121 Base-Backbone interact. energy: -0.110 local terms energy: -100.347541 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -12.053 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: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -298.360431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.360431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.360431 (E_RNA) where: Base-Base interactions energy: -203.953 where: short stacking energy: -82.231 Base-Backbone interact. energy: -0.082 local terms energy: -94.325799 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -163.564019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.564019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.564019 (E_RNA) where: Base-Base interactions energy: -93.547 where: short stacking energy: -46.261 Base-Backbone interact. energy: 1.808 local terms energy: -71.825717 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -141.969237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.969237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.969237 (E_RNA) where: Base-Base interactions energy: -72.471 where: short stacking energy: -43.336 Base-Backbone interact. energy: -0.354 local terms energy: -69.143827 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -12.019 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: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -104.358549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.358549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.358549 (E_RNA) where: Base-Base interactions energy: -47.320 where: short stacking energy: -37.762 Base-Backbone interact. energy: -0.410 local terms energy: -56.628441 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: 4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -400.943389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.943389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.943389 (E_RNA) where: Base-Base interactions energy: -268.370 where: short stacking energy: -126.351 Base-Backbone interact. energy: 1.339 local terms energy: -133.913245 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -389.250939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.250939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.250939 (E_RNA) where: Base-Base interactions energy: -264.958 where: short stacking energy: -115.630 Base-Backbone interact. energy: 0.452 local terms energy: -124.744578 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -366.442277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.442277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.442277 (E_RNA) where: Base-Base interactions energy: -247.114 where: short stacking energy: -111.406 Base-Backbone interact. energy: -0.005 local terms energy: -119.322496 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -332.201349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.201349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.201349 (E_RNA) where: Base-Base interactions energy: -220.700 where: short stacking energy: -82.377 Base-Backbone interact. energy: -1.272 local terms energy: -110.229361 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -24.872 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: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -335.426708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.426708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.426708 (E_RNA) where: Base-Base interactions energy: -231.507 where: short stacking energy: -90.299 Base-Backbone interact. energy: -0.047 local terms energy: -103.871847 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -311.816145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.816145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.816145 (E_RNA) where: Base-Base interactions energy: -216.959 where: short stacking energy: -92.953 Base-Backbone interact. energy: -0.107 local terms energy: -94.749830 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -302.612415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.612415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.612415 (E_RNA) where: Base-Base interactions energy: -203.315 where: short stacking energy: -90.659 Base-Backbone interact. energy: -0.481 local terms energy: -98.816014 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -146.612882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.612882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.612882 (E_RNA) where: Base-Base interactions energy: -82.613 where: short stacking energy: -44.385 Base-Backbone interact. energy: -0.577 local terms energy: -63.422380 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -12.162 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: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -106.130683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.130683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.130683 (E_RNA) where: Base-Base interactions energy: -43.883 where: short stacking energy: -38.958 Base-Backbone interact. energy: 0.094 local terms energy: -62.341402 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -2.849 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: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -102.940312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.940312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.940312 (E_RNA) where: Base-Base interactions energy: -45.040 where: short stacking energy: -25.181 Base-Backbone interact. energy: 0.292 local terms energy: -58.192135 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -0.167 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: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -386.289526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.289526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.289526 (E_RNA) where: Base-Base interactions energy: -259.434 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.004 local terms energy: -126.851509 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -381.721093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.721093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.721093 (E_RNA) where: Base-Base interactions energy: -259.487 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.149 local terms energy: -122.084434 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -384.573791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.573791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.573791 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -120.854 Base-Backbone interact. energy: -0.331 local terms energy: -121.306940 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -343.829939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.829939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.829939 (E_RNA) where: Base-Base interactions energy: -233.122 where: short stacking energy: -102.172 Base-Backbone interact. energy: -0.084 local terms energy: -110.624754 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -29.115 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: 402 Temperature: 1.100000 Total energy: -314.142901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.142901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.142901 (E_RNA) where: Base-Base interactions energy: -218.526 where: short stacking energy: -81.791 Base-Backbone interact. energy: 0.904 local terms energy: -96.520876 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -19.768 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: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -304.573041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.573041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.573041 (E_RNA) where: Base-Base interactions energy: -205.303 where: short stacking energy: -72.699 Base-Backbone interact. energy: -0.280 local terms energy: -98.990922 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -297.279086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.279086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.279086 (E_RNA) where: Base-Base interactions energy: -194.369 where: short stacking energy: -85.567 Base-Backbone interact. energy: -0.062 local terms energy: -102.848009 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -122.600162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.600162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.600162 (E_RNA) where: Base-Base interactions energy: -46.740 where: short stacking energy: -46.740 Base-Backbone interact. energy: -0.221 local terms energy: -75.639411 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -113.260066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.260066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.260066 (E_RNA) where: Base-Base interactions energy: -45.221 where: short stacking energy: -42.550 Base-Backbone interact. energy: 1.193 local terms energy: -69.231786 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -3.966 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -105.871409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.871409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.871409 (E_RNA) where: Base-Base interactions energy: -36.060 where: short stacking energy: -34.026 Base-Backbone interact. energy: -0.289 local terms energy: -69.522724 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -382.881714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.881714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.881714 (E_RNA) where: Base-Base interactions energy: -254.602 where: short stacking energy: -116.874 Base-Backbone interact. energy: -0.616 local terms energy: -127.663747 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -392.808821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.808821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.808821 (E_RNA) where: Base-Base interactions energy: -265.978 where: short stacking energy: -119.257 Base-Backbone interact. energy: -0.692 local terms energy: -126.138944 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -361.340988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.340988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.340988 (E_RNA) where: Base-Base interactions energy: -247.766 where: short stacking energy: -103.954 Base-Backbone interact. energy: -0.162 local terms energy: -113.412668 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -334.949233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.949233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.949233 (E_RNA) where: Base-Base interactions energy: -222.569 where: short stacking energy: -97.881 Base-Backbone interact. energy: -0.236 local terms energy: -112.143906 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -29.703 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -326.999850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.999850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.999850 (E_RNA) where: Base-Base interactions energy: -220.154 where: short stacking energy: -89.807 Base-Backbone interact. energy: -0.005 local terms energy: -106.840980 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -325.650061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.650061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.650061 (E_RNA) where: Base-Base interactions energy: -236.839 where: short stacking energy: -89.056 Base-Backbone interact. energy: 0.872 local terms energy: -89.682705 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -24.675 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: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -284.636084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.636084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.636084 (E_RNA) where: Base-Base interactions energy: -187.958 where: short stacking energy: -75.173 Base-Backbone interact. energy: 0.309 local terms energy: -96.986515 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -122.721122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.721122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.721122 (E_RNA) where: Base-Base interactions energy: -48.106 where: short stacking energy: -47.484 Base-Backbone interact. energy: 1.757 local terms energy: -76.372834 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -10.472 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -107.976266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.976266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.976266 (E_RNA) where: Base-Base interactions energy: -40.143 where: short stacking energy: -40.143 Base-Backbone interact. energy: -0.166 local terms energy: -67.667954 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -3.850 tors. eta vs tors. theta energy: -7.392 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -108.225441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.225441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.225441 (E_RNA) where: Base-Base interactions energy: -39.726 where: short stacking energy: -38.606 Base-Backbone interact. energy: 2.934 local terms energy: -71.433494 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -386.347509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.347509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.347509 (E_RNA) where: Base-Base interactions energy: -265.659 where: short stacking energy: -105.648 Base-Backbone interact. energy: -0.247 local terms energy: -120.441657 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -380.923029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.923029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.923029 (E_RNA) where: Base-Base interactions energy: -259.786 where: short stacking energy: -119.758 Base-Backbone interact. energy: -0.585 local terms energy: -120.552188 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -374.599139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.599139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.599139 (E_RNA) where: Base-Base interactions energy: -262.608 where: short stacking energy: -117.157 Base-Backbone interact. energy: -0.549 local terms energy: -111.442161 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -33.911 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: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -316.904764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.904764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.904764 (E_RNA) where: Base-Base interactions energy: -210.172 where: short stacking energy: -85.943 Base-Backbone interact. energy: -0.196 local terms energy: -106.536050 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -340.856515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.856515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.856515 (E_RNA) where: Base-Base interactions energy: -226.967 where: short stacking energy: -86.085 Base-Backbone interact. energy: -0.282 local terms energy: -113.607002 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -30.843 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: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -313.841898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.841898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.841898 (E_RNA) where: Base-Base interactions energy: -220.509 where: short stacking energy: -88.454 Base-Backbone interact. energy: -0.265 local terms energy: -93.068026 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -23.710 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: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -301.501552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.501552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.501552 (E_RNA) where: Base-Base interactions energy: -195.807 where: short stacking energy: -90.910 Base-Backbone interact. energy: -0.090 local terms energy: -105.604913 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -26.601 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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -115.234176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.234176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.234176 (E_RNA) where: Base-Base interactions energy: -33.873 where: short stacking energy: -29.169 Base-Backbone interact. energy: -0.154 local terms energy: -81.206765 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -109.153645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.153645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.153645 (E_RNA) where: Base-Base interactions energy: -37.423 where: short stacking energy: -37.148 Base-Backbone interact. energy: -0.092 local terms energy: -71.639407 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -115.269699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.269699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.269699 (E_RNA) where: Base-Base interactions energy: -35.338 where: short stacking energy: -33.487 Base-Backbone interact. energy: -0.479 local terms energy: -79.452385 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -395.748505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.748505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.748505 (E_RNA) where: Base-Base interactions energy: -261.614 where: short stacking energy: -121.504 Base-Backbone interact. energy: -0.003 local terms energy: -134.131809 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -378.977835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.977835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.977835 (E_RNA) where: Base-Base interactions energy: -258.017 where: short stacking energy: -113.887 Base-Backbone interact. energy: -1.020 local terms energy: -119.941150 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -34.649 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: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -386.026544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.026544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.026544 (E_RNA) where: Base-Base interactions energy: -258.962 where: short stacking energy: -118.419 Base-Backbone interact. energy: -0.001 local terms energy: -127.062943 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -336.469382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.469382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.469382 (E_RNA) where: Base-Base interactions energy: -229.234 where: short stacking energy: -105.888 Base-Backbone interact. energy: -0.012 local terms energy: -107.223586 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -306.696131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.696131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.696131 (E_RNA) where: Base-Base interactions energy: -202.034 where: short stacking energy: -80.179 Base-Backbone interact. energy: -0.027 local terms energy: -104.634636 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -321.135453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.135453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.135453 (E_RNA) where: Base-Base interactions energy: -208.908 where: short stacking energy: -91.377 Base-Backbone interact. energy: -0.316 local terms energy: -111.911655 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -31.996 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -308.504195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.504195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.504195 (E_RNA) where: Base-Base interactions energy: -213.382 where: short stacking energy: -95.642 Base-Backbone interact. energy: -0.167 local terms energy: -94.955028 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -115.982714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.982714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.982714 (E_RNA) where: Base-Base interactions energy: -52.581 where: short stacking energy: -37.505 Base-Backbone interact. energy: -0.674 local terms energy: -62.727336 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: 7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -121.396061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.396061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.396061 (E_RNA) where: Base-Base interactions energy: -42.368 where: short stacking energy: -38.521 Base-Backbone interact. energy: -0.161 local terms energy: -78.867357 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -102.291256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.291256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.291256 (E_RNA) where: Base-Base interactions energy: -37.439 where: short stacking energy: -34.427 Base-Backbone interact. energy: -0.378 local terms energy: -64.474780 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -10.346 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -396.158613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.158613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.158613 (E_RNA) where: Base-Base interactions energy: -268.245 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.036 local terms energy: -127.877389 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -386.846237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.846237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.846237 (E_RNA) where: Base-Base interactions energy: -264.531 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.004 local terms energy: -122.310889 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -37.048 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -381.656470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.656470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.656470 (E_RNA) where: Base-Base interactions energy: -258.159 where: short stacking energy: -119.277 Base-Backbone interact. energy: -0.170 local terms energy: -123.326593 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -342.027449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.027449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.027449 (E_RNA) where: Base-Base interactions energy: -238.304 where: short stacking energy: -92.136 Base-Backbone interact. energy: -0.153 local terms energy: -103.570175 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -317.877334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.877334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.877334 (E_RNA) where: Base-Base interactions energy: -204.601 where: short stacking energy: -86.389 Base-Backbone interact. energy: -1.285 local terms energy: -111.991333 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -320.079408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.079408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.079408 (E_RNA) where: Base-Base interactions energy: -216.338 where: short stacking energy: -104.978 Base-Backbone interact. energy: -0.212 local terms energy: -103.528889 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -28.521 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -296.793299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.793299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.793299 (E_RNA) where: Base-Base interactions energy: -199.963 where: short stacking energy: -80.093 Base-Backbone interact. energy: -0.032 local terms energy: -96.798263 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -24.875 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: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -136.170874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.170874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.170874 (E_RNA) where: Base-Base interactions energy: -57.228 where: short stacking energy: -42.709 Base-Backbone interact. energy: 0.972 local terms energy: -79.914931 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -119.408443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.408443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.408443 (E_RNA) where: Base-Base interactions energy: -45.790 where: short stacking energy: -34.692 Base-Backbone interact. energy: -0.323 local terms energy: -73.295902 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: 1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -107.798370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.798370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.798370 (E_RNA) where: Base-Base interactions energy: -47.125 where: short stacking energy: -30.605 Base-Backbone interact. energy: -0.235 local terms energy: -60.438505 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: 4.202 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: 407 Temperature: 0.900000 Total energy: -390.964468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.964468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.964468 (E_RNA) where: Base-Base interactions energy: -274.195 where: short stacking energy: -118.048 Base-Backbone interact. energy: -0.755 local terms energy: -116.014193 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -390.824641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.824641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.824641 (E_RNA) where: Base-Base interactions energy: -263.984 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.097 local terms energy: -126.743193 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -375.506646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.506646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.506646 (E_RNA) where: Base-Base interactions energy: -255.711 where: short stacking energy: -105.997 Base-Backbone interact. energy: -0.729 local terms energy: -119.067154 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -339.257498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.257498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.257498 (E_RNA) where: Base-Base interactions energy: -223.498 where: short stacking energy: -97.734 Base-Backbone interact. energy: -0.050 local terms energy: -115.709492 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -30.676 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: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -318.673304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.673304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.673304 (E_RNA) where: Base-Base interactions energy: -216.020 where: short stacking energy: -92.096 Base-Backbone interact. energy: -0.017 local terms energy: -102.636213 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -25.898 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: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -313.859733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.859733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.859733 (E_RNA) where: Base-Base interactions energy: -208.267 where: short stacking energy: -84.016 Base-Backbone interact. energy: -0.279 local terms energy: -105.314304 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -284.627774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.627774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.627774 (E_RNA) where: Base-Base interactions energy: -195.523 where: short stacking energy: -84.751 Base-Backbone interact. energy: 0.934 local terms energy: -90.038077 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -117.866586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.866586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.866586 (E_RNA) where: Base-Base interactions energy: -52.986 where: short stacking energy: -36.425 Base-Backbone interact. energy: -0.400 local terms energy: -64.479942 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: 1.605 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: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -118.615472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.615472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.615472 (E_RNA) where: Base-Base interactions energy: -34.627 where: short stacking energy: -34.238 Base-Backbone interact. energy: -0.253 local terms energy: -83.735487 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -116.086817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.086817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.086817 (E_RNA) where: Base-Base interactions energy: -42.107 where: short stacking energy: -42.207 Base-Backbone interact. energy: -0.101 local terms energy: -73.878202 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -402.815265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.815265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.815265 (E_RNA) where: Base-Base interactions energy: -268.047 where: short stacking energy: -123.837 Base-Backbone interact. energy: -0.026 local terms energy: -134.742044 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.004 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -387.221683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.221683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.221683 (E_RNA) where: Base-Base interactions energy: -259.205 where: short stacking energy: -121.722 Base-Backbone interact. energy: -0.008 local terms energy: -128.008113 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -344.330884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.330884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.330884 (E_RNA) where: Base-Base interactions energy: -229.473 where: short stacking energy: -83.583 Base-Backbone interact. energy: -0.715 local terms energy: -114.143429 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -372.962313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.962313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.962313 (E_RNA) where: Base-Base interactions energy: -250.767 where: short stacking energy: -110.656 Base-Backbone interact. energy: 0.794 local terms energy: -122.989429 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -33.110 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -322.281909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.281909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.281909 (E_RNA) where: Base-Base interactions energy: -219.250 where: short stacking energy: -83.878 Base-Backbone interact. energy: -0.149 local terms energy: -102.883208 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -320.640329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.640329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.640329 (E_RNA) where: Base-Base interactions energy: -228.170 where: short stacking energy: -84.995 Base-Backbone interact. energy: -0.336 local terms energy: -92.134388 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -299.952776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.952776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.952776 (E_RNA) where: Base-Base interactions energy: -198.401 where: short stacking energy: -85.687 Base-Backbone interact. energy: -0.035 local terms energy: -101.517615 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -26.708 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: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -112.544510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.544510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.544510 (E_RNA) where: Base-Base interactions energy: -36.943 where: short stacking energy: -35.509 Base-Backbone interact. energy: -0.847 local terms energy: -74.754941 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -121.099988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.099988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.099988 (E_RNA) where: Base-Base interactions energy: -45.210 where: short stacking energy: -43.492 Base-Backbone interact. energy: -0.049 local terms energy: -75.841371 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -12.289 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: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -102.439446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.439446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.439446 (E_RNA) where: Base-Base interactions energy: -31.348 where: short stacking energy: -28.714 Base-Backbone interact. energy: 1.010 local terms energy: -72.101846 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -13.698 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: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -393.329149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.329149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.329149 (E_RNA) where: Base-Base interactions energy: -260.263 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.839 local terms energy: -132.226380 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -386.290964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.290964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.290964 (E_RNA) where: Base-Base interactions energy: -265.586 where: short stacking energy: -119.207 Base-Backbone interact. energy: -0.008 local terms energy: -120.696986 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -341.896410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.896410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.896410 (E_RNA) where: Base-Base interactions energy: -234.518 where: short stacking energy: -99.661 Base-Backbone interact. energy: -0.070 local terms energy: -107.308506 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -372.991728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.991728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.991728 (E_RNA) where: Base-Base interactions energy: -254.264 where: short stacking energy: -117.244 Base-Backbone interact. energy: -0.214 local terms energy: -118.514084 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -333.704057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.704057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.704057 (E_RNA) where: Base-Base interactions energy: -232.642 where: short stacking energy: -89.839 Base-Backbone interact. energy: -0.069 local terms energy: -100.992658 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -305.252798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.252798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.252798 (E_RNA) where: Base-Base interactions energy: -198.974 where: short stacking energy: -76.843 Base-Backbone interact. energy: 0.891 local terms energy: -107.170003 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -26.666 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: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -297.566252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.566252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.566252 (E_RNA) where: Base-Base interactions energy: -207.925 where: short stacking energy: -87.559 Base-Backbone interact. energy: -0.434 local terms energy: -89.207983 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -20.814 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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -120.919399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.919399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.919399 (E_RNA) where: Base-Base interactions energy: -40.712 where: short stacking energy: -30.735 Base-Backbone interact. energy: 0.567 local terms energy: -80.774027 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -112.213328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.213328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.213328 (E_RNA) where: Base-Base interactions energy: -44.371 where: short stacking energy: -42.052 Base-Backbone interact. energy: -0.805 local terms energy: -67.037048 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -9.470 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: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -112.724453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.724453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.724453 (E_RNA) where: Base-Base interactions energy: -41.958 where: short stacking energy: -37.526 Base-Backbone interact. energy: -0.515 local terms energy: -70.252119 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -386.721692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.721692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.721692 (E_RNA) where: Base-Base interactions energy: -259.471 where: short stacking energy: -117.266 Base-Backbone interact. energy: -0.002 local terms energy: -127.248606 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -33.783 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -378.188593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.188593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.188593 (E_RNA) where: Base-Base interactions energy: -246.302 where: short stacking energy: -109.737 Base-Backbone interact. energy: -0.089 local terms energy: -131.798042 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -365.399298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.399298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.399298 (E_RNA) where: Base-Base interactions energy: -245.160 where: short stacking energy: -113.466 Base-Backbone interact. energy: -0.003 local terms energy: -120.235516 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -352.999439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.999439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.999439 (E_RNA) where: Base-Base interactions energy: -246.323 where: short stacking energy: -108.618 Base-Backbone interact. energy: -0.101 local terms energy: -106.574802 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -30.961 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: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -328.339374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.339374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.339374 (E_RNA) where: Base-Base interactions energy: -229.591 where: short stacking energy: -97.006 Base-Backbone interact. energy: -0.650 local terms energy: -98.098682 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -322.662564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.662564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.662564 (E_RNA) where: Base-Base interactions energy: -231.900 where: short stacking energy: -93.141 Base-Backbone interact. energy: -0.109 local terms energy: -90.653545 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -275.544344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.544344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.544344 (E_RNA) where: Base-Base interactions energy: -175.335 where: short stacking energy: -71.467 Base-Backbone interact. energy: -1.251 local terms energy: -98.957939 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -12.659 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: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -127.480846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.480846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.480846 (E_RNA) where: Base-Base interactions energy: -43.842 where: short stacking energy: -32.842 Base-Backbone interact. energy: 0.169 local terms energy: -83.808650 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -100.185725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.185725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.185725 (E_RNA) where: Base-Base interactions energy: -30.319 where: short stacking energy: -19.553 Base-Backbone interact. energy: -0.965 local terms energy: -68.901221 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -11.739 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -119.164475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.164475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.164475 (E_RNA) where: Base-Base interactions energy: -56.184 where: short stacking energy: -28.294 Base-Backbone interact. energy: -0.433 local terms energy: -62.547330 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -14.311 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -395.429719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.429719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.429719 (E_RNA) where: Base-Base interactions energy: -274.600 where: short stacking energy: -117.024 Base-Backbone interact. energy: -0.755 local terms energy: -120.074405 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -35.468 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -392.854214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.854214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.854214 (E_RNA) where: Base-Base interactions energy: -262.959 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.988 local terms energy: -128.907276 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -379.673773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.673773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.673773 (E_RNA) where: Base-Base interactions energy: -258.341 where: short stacking energy: -115.748 Base-Backbone interact. energy: -0.705 local terms energy: -120.627527 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -343.255090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.255090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.255090 (E_RNA) where: Base-Base interactions energy: -225.152 where: short stacking energy: -97.951 Base-Backbone interact. energy: -0.613 local terms energy: -117.490837 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -28.256 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: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -338.702462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.702462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.702462 (E_RNA) where: Base-Base interactions energy: -230.663 where: short stacking energy: -93.882 Base-Backbone interact. energy: -0.822 local terms energy: -107.218051 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -328.137248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.137248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.137248 (E_RNA) where: Base-Base interactions energy: -225.491 where: short stacking energy: -91.079 Base-Backbone interact. energy: -0.766 local terms energy: -101.879549 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -301.198408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.198408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.198408 (E_RNA) where: Base-Base interactions energy: -196.255 where: short stacking energy: -90.117 Base-Backbone interact. energy: -1.121 local terms energy: -103.822288 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -120.527061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.527061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.527061 (E_RNA) where: Base-Base interactions energy: -41.457 where: short stacking energy: -40.841 Base-Backbone interact. energy: -0.208 local terms energy: -78.862464 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -128.236997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.236997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.236997 (E_RNA) where: Base-Base interactions energy: -51.386 where: short stacking energy: -36.984 Base-Backbone interact. energy: 0.149 local terms energy: -76.999961 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -169.101982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.101982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.101982 (E_RNA) where: Base-Base interactions energy: -91.451 where: short stacking energy: -51.026 Base-Backbone interact. energy: 0.972 local terms energy: -78.622735 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -6.508 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: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -390.168691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.168691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.168691 (E_RNA) where: Base-Base interactions energy: -269.834 where: short stacking energy: -117.018 Base-Backbone interact. energy: -0.002 local terms energy: -120.332496 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -384.061539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.061539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.061539 (E_RNA) where: Base-Base interactions energy: -256.926 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.889 local terms energy: -126.246722 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -371.921920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.921920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.921920 (E_RNA) where: Base-Base interactions energy: -259.788 where: short stacking energy: -126.840 Base-Backbone interact. energy: -0.429 local terms energy: -111.705517 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -344.386064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.386064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.386064 (E_RNA) where: Base-Base interactions energy: -241.592 where: short stacking energy: -96.033 Base-Backbone interact. energy: -0.378 local terms energy: -102.416048 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -314.871451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.871451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.871451 (E_RNA) where: Base-Base interactions energy: -212.301 where: short stacking energy: -86.771 Base-Backbone interact. energy: 0.166 local terms energy: -102.735911 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -324.950328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.950328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.950328 (E_RNA) where: Base-Base interactions energy: -218.385 where: short stacking energy: -95.607 Base-Backbone interact. energy: -0.648 local terms energy: -105.916699 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -305.092724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.092724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.092724 (E_RNA) where: Base-Base interactions energy: -201.537 where: short stacking energy: -87.674 Base-Backbone interact. energy: -0.747 local terms energy: -102.808477 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -24.787 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: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -132.542906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.542906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.542906 (E_RNA) where: Base-Base interactions energy: -54.217 where: short stacking energy: -50.260 Base-Backbone interact. energy: -0.946 local terms energy: -77.379423 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -170.599217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.599217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.599217 (E_RNA) where: Base-Base interactions energy: -91.619 where: short stacking energy: -49.964 Base-Backbone interact. energy: -0.611 local terms energy: -78.368730 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -9.030 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -113.858012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.858012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.858012 (E_RNA) where: Base-Base interactions energy: -49.760 where: short stacking energy: -34.122 Base-Backbone interact. energy: -0.476 local terms energy: -63.622443 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -10.987 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: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -396.381594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.381594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.381594 (E_RNA) where: Base-Base interactions energy: -264.508 where: short stacking energy: -113.759 Base-Backbone interact. energy: -0.157 local terms energy: -131.717019 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -392.572734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.572734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.572734 (E_RNA) where: Base-Base interactions energy: -265.489 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.105 local terms energy: -126.979037 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -380.553730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.553730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.553730 (E_RNA) where: Base-Base interactions energy: -259.520 where: short stacking energy: -107.219 Base-Backbone interact. energy: -0.283 local terms energy: -120.750794 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -32.459 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: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -354.442224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.442224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.442224 (E_RNA) where: Base-Base interactions energy: -250.108 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.134 local terms energy: -104.200062 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -334.440063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.440063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.440063 (E_RNA) where: Base-Base interactions energy: -221.142 where: short stacking energy: -94.929 Base-Backbone interact. energy: 1.039 local terms energy: -114.337929 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -308.173548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.173548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.173548 (E_RNA) where: Base-Base interactions energy: -206.773 where: short stacking energy: -81.266 Base-Backbone interact. energy: -0.406 local terms energy: -100.994191 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -15.398 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -296.502407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.502407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.502407 (E_RNA) where: Base-Base interactions energy: -204.082 where: short stacking energy: -80.441 Base-Backbone interact. energy: -0.581 local terms energy: -91.839595 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -19.000 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -185.436819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.436819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.436819 (E_RNA) where: Base-Base interactions energy: -107.857 where: short stacking energy: -52.817 Base-Backbone interact. energy: -0.900 local terms energy: -76.679352 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -115.339999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.339999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.339999 (E_RNA) where: Base-Base interactions energy: -45.492 where: short stacking energy: -42.303 Base-Backbone interact. energy: -0.182 local terms energy: -69.665272 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -8.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -104.804009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.804009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.804009 (E_RNA) where: Base-Base interactions energy: -38.701 where: short stacking energy: -26.880 Base-Backbone interact. energy: -0.331 local terms energy: -65.771606 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -9.393 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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -397.489341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.489341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.489341 (E_RNA) where: Base-Base interactions energy: -267.283 where: short stacking energy: -126.201 Base-Backbone interact. energy: -0.646 local terms energy: -129.560794 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -389.637416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.637416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.637416 (E_RNA) where: Base-Base interactions energy: -265.736 where: short stacking energy: -116.303 Base-Backbone interact. energy: -0.001 local terms energy: -123.900888 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -381.884740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.884740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.884740 (E_RNA) where: Base-Base interactions energy: -251.061 where: short stacking energy: -115.816 Base-Backbone interact. energy: -0.589 local terms energy: -130.235098 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -361.759975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.759975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.759975 (E_RNA) where: Base-Base interactions energy: -246.047 where: short stacking energy: -99.151 Base-Backbone interact. energy: -0.058 local terms energy: -115.654223 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -31.050 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -320.116660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.116660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.116660 (E_RNA) where: Base-Base interactions energy: -206.369 where: short stacking energy: -84.387 Base-Backbone interact. energy: -1.178 local terms energy: -112.569450 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -27.131 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -310.226151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.226151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.226151 (E_RNA) where: Base-Base interactions energy: -217.122 where: short stacking energy: -80.861 Base-Backbone interact. energy: -0.228 local terms energy: -92.876212 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -20.920 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: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -312.849380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.849380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.849380 (E_RNA) where: Base-Base interactions energy: -213.414 where: short stacking energy: -89.226 Base-Backbone interact. energy: -0.518 local terms energy: -98.917959 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -186.290384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.290384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.290384 (E_RNA) where: Base-Base interactions energy: -105.567 where: short stacking energy: -51.614 Base-Backbone interact. energy: -0.027 local terms energy: -80.697136 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -132.122717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.122717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.122717 (E_RNA) where: Base-Base interactions energy: -54.113 where: short stacking energy: -39.139 Base-Backbone interact. energy: -0.203 local terms energy: -77.806094 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: 0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -113.876984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.876984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.876984 (E_RNA) where: Base-Base interactions energy: -43.491 where: short stacking energy: -40.514 Base-Backbone interact. energy: -0.062 local terms energy: -70.323145 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: 3.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -393.486825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.486825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.486825 (E_RNA) where: Base-Base interactions energy: -267.506 where: short stacking energy: -122.765 Base-Backbone interact. energy: -0.009 local terms energy: -125.972004 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -385.056088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.056088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.056088 (E_RNA) where: Base-Base interactions energy: -258.533 where: short stacking energy: -115.500 Base-Backbone interact. energy: -0.488 local terms energy: -126.034886 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -36.090 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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -378.212864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.212864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.212864 (E_RNA) where: Base-Base interactions energy: -254.202 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.409 local terms energy: -123.602329 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -338.086334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.086334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.086334 (E_RNA) where: Base-Base interactions energy: -227.465 where: short stacking energy: -108.692 Base-Backbone interact. energy: -0.173 local terms energy: -110.448465 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -337.530288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.530288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.530288 (E_RNA) where: Base-Base interactions energy: -240.277 where: short stacking energy: -94.478 Base-Backbone interact. energy: -0.078 local terms energy: -97.175496 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -30.329 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: 415 Temperature: 1.150000 Total energy: -323.855316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.855316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.855316 (E_RNA) where: Base-Base interactions energy: -221.394 where: short stacking energy: -85.918 Base-Backbone interact. energy: -0.822 local terms energy: -101.639971 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -311.211256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.211256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.211256 (E_RNA) where: Base-Base interactions energy: -212.960 where: short stacking energy: -87.731 Base-Backbone interact. energy: -0.454 local terms energy: -97.797344 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -183.020138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.020138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.020138 (E_RNA) where: Base-Base interactions energy: -110.937 where: short stacking energy: -59.015 Base-Backbone interact. energy: 0.819 local terms energy: -72.901566 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -10.118 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: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -134.234989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.234989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.234989 (E_RNA) where: Base-Base interactions energy: -47.335 where: short stacking energy: -46.575 Base-Backbone interact. energy: 0.555 local terms energy: -87.455467 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -11.229 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: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -116.812793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.812793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.812793 (E_RNA) where: Base-Base interactions energy: -49.056 where: short stacking energy: -34.328 Base-Backbone interact. energy: 1.570 local terms energy: -69.326197 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -404.805836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.805836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.805836 (E_RNA) where: Base-Base interactions energy: -277.208 where: short stacking energy: -124.359 Base-Backbone interact. energy: -0.405 local terms energy: -127.192661 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -36.478 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -382.642709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.642709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.642709 (E_RNA) where: Base-Base interactions energy: -263.560 where: short stacking energy: -116.692 Base-Backbone interact. energy: -0.013 local terms energy: -119.069861 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -375.419916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.419916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.419916 (E_RNA) where: Base-Base interactions energy: -251.878 where: short stacking energy: -112.380 Base-Backbone interact. energy: -0.083 local terms energy: -123.458548 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -30.230 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: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -343.102697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.102697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.102697 (E_RNA) where: Base-Base interactions energy: -247.806 where: short stacking energy: -93.194 Base-Backbone interact. energy: 0.756 local terms energy: -96.052259 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -28.950 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -340.514652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.514652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.514652 (E_RNA) where: Base-Base interactions energy: -231.117 where: short stacking energy: -110.004 Base-Backbone interact. energy: -0.006 local terms energy: -109.391745 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -318.216908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.216908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.216908 (E_RNA) where: Base-Base interactions energy: -212.202 where: short stacking energy: -96.507 Base-Backbone interact. energy: -0.108 local terms energy: -105.907087 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -293.902031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.902031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.902031 (E_RNA) where: Base-Base interactions energy: -212.432 where: short stacking energy: -83.865 Base-Backbone interact. energy: -0.233 local terms energy: -81.237656 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -181.202136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.202136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.202136 (E_RNA) where: Base-Base interactions energy: -89.998 where: short stacking energy: -45.288 Base-Backbone interact. energy: -0.221 local terms energy: -90.982326 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -108.893220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.893220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.893220 (E_RNA) where: Base-Base interactions energy: -47.109 where: short stacking energy: -36.839 Base-Backbone interact. energy: 5.688 local terms energy: -67.472695 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -101.970612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.970612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.970612 (E_RNA) where: Base-Base interactions energy: -29.526 where: short stacking energy: -21.527 Base-Backbone interact. energy: -0.345 local terms energy: -72.099145 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: 1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -401.021448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.021448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.021448 (E_RNA) where: Base-Base interactions energy: -270.053 where: short stacking energy: -120.531 Base-Backbone interact. energy: -0.043 local terms energy: -130.926022 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -385.377561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.377561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.377561 (E_RNA) where: Base-Base interactions energy: -259.351 where: short stacking energy: -116.347 Base-Backbone interact. energy: -0.472 local terms energy: -125.554549 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -373.602435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.602435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.602435 (E_RNA) where: Base-Base interactions energy: -258.052 where: short stacking energy: -116.381 Base-Backbone interact. energy: -0.031 local terms energy: -115.520200 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -347.206674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.206674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.206674 (E_RNA) where: Base-Base interactions energy: -242.106 where: short stacking energy: -85.462 Base-Backbone interact. energy: -0.606 local terms energy: -104.494592 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -317.726360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.726360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.726360 (E_RNA) where: Base-Base interactions energy: -211.153 where: short stacking energy: -89.185 Base-Backbone interact. energy: -0.032 local terms energy: -106.541168 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -334.935412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.935412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.935412 (E_RNA) where: Base-Base interactions energy: -227.279 where: short stacking energy: -93.965 Base-Backbone interact. energy: -1.386 local terms energy: -106.271102 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -25.276 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -319.329347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.329347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.329347 (E_RNA) where: Base-Base interactions energy: -218.637 where: short stacking energy: -84.107 Base-Backbone interact. energy: -0.158 local terms energy: -100.533571 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -151.718536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.718536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.718536 (E_RNA) where: Base-Base interactions energy: -78.826 where: short stacking energy: -47.162 Base-Backbone interact. energy: -0.273 local terms energy: -72.619653 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -12.767 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: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -122.193489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.193489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.193489 (E_RNA) where: Base-Base interactions energy: -55.128 where: short stacking energy: -33.215 Base-Backbone interact. energy: -0.360 local terms energy: -66.705404 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -119.973200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.973200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.973200 (E_RNA) where: Base-Base interactions energy: -40.647 where: short stacking energy: -39.239 Base-Backbone interact. energy: 0.125 local terms energy: -79.450686 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -14.513 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: 418 Temperature: 0.900000 Total energy: -391.541955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.541955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.541955 (E_RNA) where: Base-Base interactions energy: -264.398 where: short stacking energy: -127.414 Base-Backbone interact. energy: -0.669 local terms energy: -126.475073 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -385.227645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.227645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.227645 (E_RNA) where: Base-Base interactions energy: -255.192 where: short stacking energy: -114.581 Base-Backbone interact. energy: -0.411 local terms energy: -129.624746 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -369.073098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.073098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.073098 (E_RNA) where: Base-Base interactions energy: -254.354 where: short stacking energy: -108.780 Base-Backbone interact. energy: -0.306 local terms energy: -114.413111 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -35.861 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: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -329.946858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.946858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.946858 (E_RNA) where: Base-Base interactions energy: -218.969 where: short stacking energy: -84.702 Base-Backbone interact. energy: -0.963 local terms energy: -110.014741 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -23.167 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -347.613076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.613076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.613076 (E_RNA) where: Base-Base interactions energy: -240.529 where: short stacking energy: -102.977 Base-Backbone interact. energy: -0.089 local terms energy: -106.994417 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -317.324935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.324935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.324935 (E_RNA) where: Base-Base interactions energy: -223.566 where: short stacking energy: -90.743 Base-Backbone interact. energy: -0.169 local terms energy: -93.590251 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -307.036245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.036245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.036245 (E_RNA) where: Base-Base interactions energy: -203.245 where: short stacking energy: -78.240 Base-Backbone interact. energy: -0.206 local terms energy: -103.585762 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -117.898871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.898871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.898871 (E_RNA) where: Base-Base interactions energy: -34.816 where: short stacking energy: -31.962 Base-Backbone interact. energy: -0.148 local terms energy: -82.935385 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -116.448638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.448638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.448638 (E_RNA) where: Base-Base interactions energy: -49.313 where: short stacking energy: -41.701 Base-Backbone interact. energy: -0.140 local terms energy: -66.995645 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -2.526 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: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -106.125877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.125877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.125877 (E_RNA) where: Base-Base interactions energy: -33.658 where: short stacking energy: -33.093 Base-Backbone interact. energy: -0.568 local terms energy: -71.900408 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: 4.879 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: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -394.023023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.023023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.023023 (E_RNA) where: Base-Base interactions energy: -259.788 where: short stacking energy: -112.964 Base-Backbone interact. energy: -0.246 local terms energy: -133.989836 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -394.243220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.243220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.243220 (E_RNA) where: Base-Base interactions energy: -260.782 where: short stacking energy: -121.299 Base-Backbone interact. energy: -0.323 local terms energy: -133.137612 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -382.808915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.808915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.808915 (E_RNA) where: Base-Base interactions energy: -261.321 where: short stacking energy: -111.590 Base-Backbone interact. energy: -0.007 local terms energy: -121.480852 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -354.895532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.895532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.895532 (E_RNA) where: Base-Base interactions energy: -240.739 where: short stacking energy: -103.461 Base-Backbone interact. energy: -0.419 local terms energy: -113.737506 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -330.214822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.214822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.214822 (E_RNA) where: Base-Base interactions energy: -224.532 where: short stacking energy: -97.203 Base-Backbone interact. energy: -0.748 local terms energy: -104.935168 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -319.646937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.646937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.646937 (E_RNA) where: Base-Base interactions energy: -213.666 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.773 local terms energy: -105.207411 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -321.090535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.090535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.090535 (E_RNA) where: Base-Base interactions energy: -223.150 where: short stacking energy: -83.917 Base-Backbone interact. energy: -0.755 local terms energy: -97.185011 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -127.325642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.325642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.325642 (E_RNA) where: Base-Base interactions energy: -50.890 where: short stacking energy: -26.290 Base-Backbone interact. energy: -0.282 local terms energy: -76.153775 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -14.561 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: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -139.257107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.257107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.257107 (E_RNA) where: Base-Base interactions energy: -50.304 where: short stacking energy: -50.304 Base-Backbone interact. energy: 0.922 local terms energy: -89.874241 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -14.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -127.681388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.681388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.681388 (E_RNA) where: Base-Base interactions energy: -54.494 where: short stacking energy: -48.759 Base-Backbone interact. energy: 0.505 local terms energy: -73.692192 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -399.995713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.995713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.995713 (E_RNA) where: Base-Base interactions energy: -268.253 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.031 local terms energy: -131.711742 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -385.735994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.735994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.735994 (E_RNA) where: Base-Base interactions energy: -265.038 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.066 local terms energy: -120.631605 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -388.054389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.054389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.054389 (E_RNA) where: Base-Base interactions energy: -266.285 where: short stacking energy: -120.228 Base-Backbone interact. energy: -2.389 local terms energy: -119.380749 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -37.156 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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -352.554809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.554809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.554809 (E_RNA) where: Base-Base interactions energy: -245.103 where: short stacking energy: -110.439 Base-Backbone interact. energy: -2.658 local terms energy: -104.793474 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -344.586388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.586388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.586388 (E_RNA) where: Base-Base interactions energy: -240.431 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.065 local terms energy: -104.091177 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -301.706499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.706499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.706499 (E_RNA) where: Base-Base interactions energy: -207.411 where: short stacking energy: -90.699 Base-Backbone interact. energy: -0.054 local terms energy: -94.241460 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -297.224237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.224237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.224237 (E_RNA) where: Base-Base interactions energy: -201.467 where: short stacking energy: -82.965 Base-Backbone interact. energy: -0.499 local terms energy: -95.258081 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -21.223 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -118.288084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.288084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.288084 (E_RNA) where: Base-Base interactions energy: -49.366 where: short stacking energy: -44.121 Base-Backbone interact. energy: -0.264 local terms energy: -68.657492 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -6.903 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -124.429951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.429951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.429951 (E_RNA) where: Base-Base interactions energy: -50.758 where: short stacking energy: -37.318 Base-Backbone interact. energy: -0.300 local terms energy: -73.372102 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -104.540056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.540056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.540056 (E_RNA) where: Base-Base interactions energy: -40.592 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.159 local terms energy: -63.788899 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -6.455 flat angles P-C4'-P energy: -12.489 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: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -388.210353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.210353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.210353 (E_RNA) where: Base-Base interactions energy: -264.963 where: short stacking energy: -110.938 Base-Backbone interact. energy: -0.564 local terms energy: -122.682661 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -32.372 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: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -398.762680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.762680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.762680 (E_RNA) where: Base-Base interactions energy: -266.538 where: short stacking energy: -124.186 Base-Backbone interact. energy: -0.097 local terms energy: -132.128121 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -38.879 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -387.831763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.831763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.831763 (E_RNA) where: Base-Base interactions energy: -259.314 where: short stacking energy: -120.492 Base-Backbone interact. energy: -1.300 local terms energy: -127.218081 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -37.095 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -337.571233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.571233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.571233 (E_RNA) where: Base-Base interactions energy: -225.651 where: short stacking energy: -98.036 Base-Backbone interact. energy: 0.269 local terms energy: -112.189165 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -27.367 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: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -323.215511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.215511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.215511 (E_RNA) where: Base-Base interactions energy: -210.480 where: short stacking energy: -84.610 Base-Backbone interact. energy: 0.980 local terms energy: -113.714943 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -307.345013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.345013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.345013 (E_RNA) where: Base-Base interactions energy: -198.005 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.922 local terms energy: -108.418544 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -288.083888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.083888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.083888 (E_RNA) where: Base-Base interactions energy: -203.419 where: short stacking energy: -86.819 Base-Backbone interact. energy: -0.084 local terms energy: -84.581069 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -145.960625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.960625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.960625 (E_RNA) where: Base-Base interactions energy: -82.769 where: short stacking energy: -32.028 Base-Backbone interact. energy: -0.278 local terms energy: -62.913081 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -10.334 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -110.006365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.006365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.006365 (E_RNA) where: Base-Base interactions energy: -37.473 where: short stacking energy: -23.605 Base-Backbone interact. energy: -1.100 local terms energy: -71.433410 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -7.213 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: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -107.554554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.554554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.554554 (E_RNA) where: Base-Base interactions energy: -39.542 where: short stacking energy: -36.504 Base-Backbone interact. energy: -0.563 local terms energy: -67.449994 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.216 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: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -390.888392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.888392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.888392 (E_RNA) where: Base-Base interactions energy: -273.923 where: short stacking energy: -119.027 Base-Backbone interact. energy: -0.010 local terms energy: -116.954922 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -379.377946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.377946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.377946 (E_RNA) where: Base-Base interactions energy: -260.248 where: short stacking energy: -116.611 Base-Backbone interact. energy: 1.784 local terms energy: -120.913788 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -366.678767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.678767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.678767 (E_RNA) where: Base-Base interactions energy: -252.557 where: short stacking energy: -110.657 Base-Backbone interact. energy: -0.090 local terms energy: -114.031871 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -31.812 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -337.278545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.278545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.278545 (E_RNA) where: Base-Base interactions energy: -219.883 where: short stacking energy: -92.596 Base-Backbone interact. energy: -0.273 local terms energy: -117.122782 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -336.405165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.405165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.405165 (E_RNA) where: Base-Base interactions energy: -230.508 where: short stacking energy: -91.432 Base-Backbone interact. energy: -0.376 local terms energy: -105.520430 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -309.217889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.217889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.217889 (E_RNA) where: Base-Base interactions energy: -211.310 where: short stacking energy: -95.199 Base-Backbone interact. energy: 0.090 local terms energy: -97.997464 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -322.973554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.973554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.973554 (E_RNA) where: Base-Base interactions energy: -227.522 where: short stacking energy: -96.184 Base-Backbone interact. energy: -0.053 local terms energy: -95.398504 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -114.187749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.187749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.187749 (E_RNA) where: Base-Base interactions energy: -42.399 where: short stacking energy: -35.162 Base-Backbone interact. energy: -0.257 local terms energy: -71.531692 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -8.028 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: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -129.365715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.365715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.365715 (E_RNA) where: Base-Base interactions energy: -48.193 where: short stacking energy: -39.510 Base-Backbone interact. energy: -0.067 local terms energy: -81.105215 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -109.372014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.372014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.372014 (E_RNA) where: Base-Base interactions energy: -35.548 where: short stacking energy: -33.400 Base-Backbone interact. energy: -0.197 local terms energy: -73.627325 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -13.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -395.816476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.816476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.816476 (E_RNA) where: Base-Base interactions energy: -265.032 where: short stacking energy: -120.525 Base-Backbone interact. energy: -0.676 local terms energy: -130.108627 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -379.628371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.628371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.628371 (E_RNA) where: Base-Base interactions energy: -255.566 where: short stacking energy: -119.745 Base-Backbone interact. energy: -0.293 local terms energy: -123.769083 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -374.517378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.517378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.517378 (E_RNA) where: Base-Base interactions energy: -261.903 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.093 local terms energy: -112.521522 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -322.207810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.207810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.207810 (E_RNA) where: Base-Base interactions energy: -214.574 where: short stacking energy: -101.520 Base-Backbone interact. energy: -0.333 local terms energy: -107.300109 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -344.244004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.244004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.244004 (E_RNA) where: Base-Base interactions energy: -230.321 where: short stacking energy: -97.461 Base-Backbone interact. energy: -0.053 local terms energy: -113.870372 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -29.484 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: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -314.929878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.929878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.929878 (E_RNA) where: Base-Base interactions energy: -216.394 where: short stacking energy: -85.960 Base-Backbone interact. energy: -0.200 local terms energy: -98.336445 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -25.102 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: 423 Temperature: 1.200000 Total energy: -313.500479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.500479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.500479 (E_RNA) where: Base-Base interactions energy: -213.697 where: short stacking energy: -83.368 Base-Backbone interact. energy: 0.361 local terms energy: -100.164758 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -116.896542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.896542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.896542 (E_RNA) where: Base-Base interactions energy: -44.199 where: short stacking energy: -43.333 Base-Backbone interact. energy: 0.801 local terms energy: -73.499326 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -117.022461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.022461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.022461 (E_RNA) where: Base-Base interactions energy: -47.778 where: short stacking energy: -43.787 Base-Backbone interact. energy: -0.174 local terms energy: -69.070626 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -3.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -102.626965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.626965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.626965 (E_RNA) where: Base-Base interactions energy: -36.876 where: short stacking energy: -32.790 Base-Backbone interact. energy: -0.212 local terms energy: -65.538893 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: 1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -394.402140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.402140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.402140 (E_RNA) where: Base-Base interactions energy: -256.834 where: short stacking energy: -111.611 Base-Backbone interact. energy: -0.001 local terms energy: -137.567286 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -36.448 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -392.576925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.576925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.576925 (E_RNA) where: Base-Base interactions energy: -267.255 where: short stacking energy: -125.940 Base-Backbone interact. energy: -1.585 local terms energy: -123.736693 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -374.320522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.320522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.320522 (E_RNA) where: Base-Base interactions energy: -254.109 where: short stacking energy: -120.721 Base-Backbone interact. energy: -0.000 local terms energy: -120.211286 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -312.040728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.040728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.040728 (E_RNA) where: Base-Base interactions energy: -212.530 where: short stacking energy: -76.553 Base-Backbone interact. energy: -1.300 local terms energy: -98.210895 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -337.662173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.662173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.662173 (E_RNA) where: Base-Base interactions energy: -243.580 where: short stacking energy: -92.913 Base-Backbone interact. energy: 4.109 local terms energy: -98.191331 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -321.320771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.320771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.320771 (E_RNA) where: Base-Base interactions energy: -217.197 where: short stacking energy: -89.670 Base-Backbone interact. energy: -0.033 local terms energy: -104.090806 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -26.804 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: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -299.186252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.186252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.186252 (E_RNA) where: Base-Base interactions energy: -194.686 where: short stacking energy: -81.624 Base-Backbone interact. energy: -0.125 local terms energy: -104.374517 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -121.482473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.482473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.482473 (E_RNA) where: Base-Base interactions energy: -51.836 where: short stacking energy: -49.736 Base-Backbone interact. energy: -0.706 local terms energy: -68.939969 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -8.655 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) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -109.900393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.900393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.900393 (E_RNA) where: Base-Base interactions energy: -50.031 where: short stacking energy: -37.597 Base-Backbone interact. energy: -0.253 local terms energy: -59.616064 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -6.030 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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -106.165137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.165137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.165137 (E_RNA) where: Base-Base interactions energy: -39.801 where: short stacking energy: -30.166 Base-Backbone interact. energy: -1.507 local terms energy: -64.857720 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -14.918 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: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -388.872794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.872794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.872794 (E_RNA) where: Base-Base interactions energy: -276.656 where: short stacking energy: -110.758 Base-Backbone interact. energy: 1.108 local terms energy: -113.325192 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -378.357651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.357651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.357651 (E_RNA) where: Base-Base interactions energy: -253.764 where: short stacking energy: -109.371 Base-Backbone interact. energy: -0.337 local terms energy: -124.257299 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -380.097921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.097921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.097921 (E_RNA) where: Base-Base interactions energy: -255.736 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.001 local terms energy: -124.360240 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -351.074615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.074615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.074615 (E_RNA) where: Base-Base interactions energy: -248.534 where: short stacking energy: -97.702 Base-Backbone interact. energy: -0.375 local terms energy: -102.165588 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -334.374957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.374957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.374957 (E_RNA) where: Base-Base interactions energy: -223.122 where: short stacking energy: -96.450 Base-Backbone interact. energy: -0.200 local terms energy: -111.052553 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -25.602 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -313.942630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.942630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.942630 (E_RNA) where: Base-Base interactions energy: -217.706 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.127 local terms energy: -96.109534 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -22.448 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -290.556675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.556675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.556675 (E_RNA) where: Base-Base interactions energy: -191.011 where: short stacking energy: -73.748 Base-Backbone interact. energy: -0.810 local terms energy: -98.735138 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -113.232516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.232516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.232516 (E_RNA) where: Base-Base interactions energy: -44.897 where: short stacking energy: -32.999 Base-Backbone interact. energy: 0.111 local terms energy: -68.446720 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -0.872 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: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -117.470990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.470990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.470990 (E_RNA) where: Base-Base interactions energy: -36.430 where: short stacking energy: -34.796 Base-Backbone interact. energy: -0.252 local terms energy: -80.789282 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -112.751346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.751346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.751346 (E_RNA) where: Base-Base interactions energy: -47.900 where: short stacking energy: -32.177 Base-Backbone interact. energy: -0.970 local terms energy: -63.881430 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: 7.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -391.084390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.084390 (E_RNA) where: Base-Base interactions energy: -271.156 where: short stacking energy: -126.280 Base-Backbone interact. energy: -0.215 local terms energy: -119.713283 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -37.564 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: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -386.159203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.159203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.159203 (E_RNA) where: Base-Base interactions energy: -256.555 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.080 local terms energy: -129.524396 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -36.271 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -368.796433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.796433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.796433 (E_RNA) where: Base-Base interactions energy: -255.638 where: short stacking energy: -110.436 Base-Backbone interact. energy: -0.276 local terms energy: -112.882396 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -358.145313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.145313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.145313 (E_RNA) where: Base-Base interactions energy: -243.610 where: short stacking energy: -109.393 Base-Backbone interact. energy: -0.043 local terms energy: -114.492832 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -31.074 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: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -342.256906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.256906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.256906 (E_RNA) where: Base-Base interactions energy: -237.031 where: short stacking energy: -93.463 Base-Backbone interact. energy: -0.161 local terms energy: -105.065126 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -327.200105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.200105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.200105 (E_RNA) where: Base-Base interactions energy: -227.894 where: short stacking energy: -90.192 Base-Backbone interact. energy: 1.118 local terms energy: -100.424587 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -130.963586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.963586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.963586 (E_RNA) where: Base-Base interactions energy: -53.275 where: short stacking energy: -42.560 Base-Backbone interact. energy: 0.043 local terms energy: -77.731825 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -242.248568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.248568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.248568 (E_RNA) where: Base-Base interactions energy: -151.569 where: short stacking energy: -66.891 Base-Backbone interact. energy: -0.247 local terms energy: -90.432528 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -117.462793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.462793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.462793 (E_RNA) where: Base-Base interactions energy: -43.303 where: short stacking energy: -35.204 Base-Backbone interact. energy: -1.437 local terms energy: -72.722504 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -10.387 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: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -105.006930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.006930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.006930 (E_RNA) where: Base-Base interactions energy: -42.580 where: short stacking energy: -27.684 Base-Backbone interact. energy: -0.588 local terms energy: -61.838672 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: 0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -387.724723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.724723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.724723 (E_RNA) where: Base-Base interactions energy: -259.548 where: short stacking energy: -118.134 Base-Backbone interact. energy: -0.005 local terms energy: -128.171859 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -377.320634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.320634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.320634 (E_RNA) where: Base-Base interactions energy: -258.336 where: short stacking energy: -115.783 Base-Backbone interact. energy: -0.024 local terms energy: -118.960371 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -372.629995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.629995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.629995 (E_RNA) where: Base-Base interactions energy: -257.227 where: short stacking energy: -117.015 Base-Backbone interact. energy: -0.001 local terms energy: -115.401593 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -335.214057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.214057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.214057 (E_RNA) where: Base-Base interactions energy: -228.427 where: short stacking energy: -85.981 Base-Backbone interact. energy: -0.236 local terms energy: -106.551124 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -17.056 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: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -331.639175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.639175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.639175 (E_RNA) where: Base-Base interactions energy: -227.365 where: short stacking energy: -94.786 Base-Backbone interact. energy: -0.116 local terms energy: -104.158324 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -325.048541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.048541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.048541 (E_RNA) where: Base-Base interactions energy: -217.686 where: short stacking energy: -98.917 Base-Backbone interact. energy: -0.606 local terms energy: -106.755947 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -128.582724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.582724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.582724 (E_RNA) where: Base-Base interactions energy: -51.176 where: short stacking energy: -44.243 Base-Backbone interact. energy: 0.250 local terms energy: -77.656509 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -6.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -247.410898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.410898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.410898 (E_RNA) where: Base-Base interactions energy: -154.495 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.441 local terms energy: -92.473990 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -13.664 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: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -112.745510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.745510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.745510 (E_RNA) where: Base-Base interactions energy: -37.196 where: short stacking energy: -34.433 Base-Backbone interact. energy: -0.884 local terms energy: -74.665814 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -108.778520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.778520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.778520 (E_RNA) where: Base-Base interactions energy: -43.552 where: short stacking energy: -34.679 Base-Backbone interact. energy: -0.082 local terms energy: -65.145127 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: 0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -395.268090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.268090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.268090 (E_RNA) where: Base-Base interactions energy: -266.388 where: short stacking energy: -122.515 Base-Backbone interact. energy: -0.363 local terms energy: -128.517253 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -36.665 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: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -386.957654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.957654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.957654 (E_RNA) where: Base-Base interactions energy: -265.265 where: short stacking energy: -122.654 Base-Backbone interact. energy: -0.004 local terms energy: -121.687844 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -373.685705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.685705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.685705 (E_RNA) where: Base-Base interactions energy: -264.219 where: short stacking energy: -121.355 Base-Backbone interact. energy: -0.010 local terms energy: -109.455979 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -34.345 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: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -345.513667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.513667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.513667 (E_RNA) where: Base-Base interactions energy: -237.251 where: short stacking energy: -87.722 Base-Backbone interact. energy: -0.663 local terms energy: -107.600174 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -321.828200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.828200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.828200 (E_RNA) where: Base-Base interactions energy: -226.407 where: short stacking energy: -99.046 Base-Backbone interact. energy: -0.959 local terms energy: -94.462250 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -325.558210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.558210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.558210 (E_RNA) where: Base-Base interactions energy: -218.225 where: short stacking energy: -90.583 Base-Backbone interact. energy: -0.278 local terms energy: -107.055555 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -269.307018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.307018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.307018 (E_RNA) where: Base-Base interactions energy: -182.104 where: short stacking energy: -76.100 Base-Backbone interact. energy: 1.896 local terms energy: -89.098975 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -16.114 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: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -165.404457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.404457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.404457 (E_RNA) where: Base-Base interactions energy: -94.514 where: short stacking energy: -47.355 Base-Backbone interact. energy: -0.425 local terms energy: -70.465616 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -9.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -120.574157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.574157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.574157 (E_RNA) where: Base-Base interactions energy: -48.916 where: short stacking energy: -40.278 Base-Backbone interact. energy: -0.138 local terms energy: -71.520159 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -105.351166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.351166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.351166 (E_RNA) where: Base-Base interactions energy: -33.599 where: short stacking energy: -30.403 Base-Backbone interact. energy: -0.026 local terms energy: -71.726152 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: 0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -403.132564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.132564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.132564 (E_RNA) where: Base-Base interactions energy: -269.347 where: short stacking energy: -124.411 Base-Backbone interact. energy: -0.930 local terms energy: -132.856029 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -381.685932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.685932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.685932 (E_RNA) where: Base-Base interactions energy: -264.142 where: short stacking energy: -116.110 Base-Backbone interact. energy: -0.070 local terms energy: -117.473839 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -377.660194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.660194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.660194 (E_RNA) where: Base-Base interactions energy: -267.298 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.033 local terms energy: -110.329731 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -332.346306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.346306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.346306 (E_RNA) where: Base-Base interactions energy: -221.701 where: short stacking energy: -79.581 Base-Backbone interact. energy: -0.086 local terms energy: -110.559240 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -341.995308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.995308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.995308 (E_RNA) where: Base-Base interactions energy: -228.170 where: short stacking energy: -94.538 Base-Backbone interact. energy: -0.064 local terms energy: -113.760826 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -302.416082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.416082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.416082 (E_RNA) where: Base-Base interactions energy: -205.913 where: short stacking energy: -81.310 Base-Backbone interact. energy: -0.461 local terms energy: -96.041353 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -14.245 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: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -296.055943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.055943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.055943 (E_RNA) where: Base-Base interactions energy: -201.633 where: short stacking energy: -76.333 Base-Backbone interact. energy: -0.373 local terms energy: -94.050080 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -22.511 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: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -120.790350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.790350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.790350 (E_RNA) where: Base-Base interactions energy: -44.458 where: short stacking energy: -44.458 Base-Backbone interact. energy: -0.252 local terms energy: -76.080075 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -165.478204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.478204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.478204 (E_RNA) where: Base-Base interactions energy: -94.653 where: short stacking energy: -39.340 Base-Backbone interact. energy: -0.272 local terms energy: -70.553315 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -118.318539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.318539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.318539 (E_RNA) where: Base-Base interactions energy: -48.161 where: short stacking energy: -28.645 Base-Backbone interact. energy: -0.249 local terms energy: -69.907787 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -397.360930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.360930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.360930 (E_RNA) where: Base-Base interactions energy: -269.773 where: short stacking energy: -121.307 Base-Backbone interact. energy: -1.285 local terms energy: -126.302874 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -39.930 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: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -391.424841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.424841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.424841 (E_RNA) where: Base-Base interactions energy: -268.276 where: short stacking energy: -120.926 Base-Backbone interact. energy: -0.095 local terms energy: -123.053930 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -34.046 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: 430 Temperature: 1.000000 Total energy: -344.247448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.247448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.247448 (E_RNA) where: Base-Base interactions energy: -235.395 where: short stacking energy: -95.908 Base-Backbone interact. energy: -0.493 local terms energy: -108.359681 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -26.944 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: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -366.131230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.131230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.131230 (E_RNA) where: Base-Base interactions energy: -248.947 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.386 local terms energy: -116.798497 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -36.272 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -299.065306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.065306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.065306 (E_RNA) where: Base-Base interactions energy: -204.794 where: short stacking energy: -82.128 Base-Backbone interact. energy: 0.050 local terms energy: -94.321526 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -18.864 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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -327.497094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.497094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.497094 (E_RNA) where: Base-Base interactions energy: -219.100 where: short stacking energy: -100.579 Base-Backbone interact. energy: -0.084 local terms energy: -108.313293 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -304.932593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.932593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.932593 (E_RNA) where: Base-Base interactions energy: -206.940 where: short stacking energy: -78.999 Base-Backbone interact. energy: -0.440 local terms energy: -97.552702 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -22.740 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: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -133.351998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.351998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.351998 (E_RNA) where: Base-Base interactions energy: -48.306 where: short stacking energy: -42.191 Base-Backbone interact. energy: -1.132 local terms energy: -83.914293 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -167.732105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.732105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.732105 (E_RNA) where: Base-Base interactions energy: -84.589 where: short stacking energy: -36.362 Base-Backbone interact. energy: 0.520 local terms energy: -83.662781 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -4.358 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: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -99.900532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.900532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.900532 (E_RNA) where: Base-Base interactions energy: -35.235 where: short stacking energy: -19.347 Base-Backbone interact. energy: -0.446 local terms energy: -64.219805 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: 4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -399.818338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.818338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.818338 (E_RNA) where: Base-Base interactions energy: -275.493 where: short stacking energy: -127.176 Base-Backbone interact. energy: -0.471 local terms energy: -123.854358 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -38.181 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -389.656798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.656798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.656798 (E_RNA) where: Base-Base interactions energy: -265.924 where: short stacking energy: -121.549 Base-Backbone interact. energy: -0.499 local terms energy: -123.233505 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -350.036937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.036937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.036937 (E_RNA) where: Base-Base interactions energy: -242.807 where: short stacking energy: -103.728 Base-Backbone interact. energy: -0.204 local terms energy: -107.026146 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -364.187528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.187528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.187528 (E_RNA) where: Base-Base interactions energy: -245.243 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.100 local terms energy: -118.844143 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -33.280 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: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -311.820699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.820699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.820699 (E_RNA) where: Base-Base interactions energy: -219.216 where: short stacking energy: -82.569 Base-Backbone interact. energy: -0.581 local terms energy: -92.023620 where: bonds (distance) C4'-P energy: -9.479 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -319.747930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.747930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.747930 (E_RNA) where: Base-Base interactions energy: -209.787 where: short stacking energy: -89.209 Base-Backbone interact. energy: -0.875 local terms energy: -109.085991 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -26.912 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: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -319.500375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.500375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.500375 (E_RNA) where: Base-Base interactions energy: -213.354 where: short stacking energy: -88.441 Base-Backbone interact. energy: -1.192 local terms energy: -104.953856 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -130.979430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.979430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.979430 (E_RNA) where: Base-Base interactions energy: -52.113 where: short stacking energy: -48.964 Base-Backbone interact. energy: -0.532 local terms energy: -78.334814 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -122.750637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.750637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.750637 (E_RNA) where: Base-Base interactions energy: -59.001 where: short stacking energy: -41.166 Base-Backbone interact. energy: -0.187 local terms energy: -63.562922 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -109.159758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.159758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.159758 (E_RNA) where: Base-Base interactions energy: -45.008 where: short stacking energy: -40.423 Base-Backbone interact. energy: -0.122 local terms energy: -64.030339 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -401.905490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.905490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.905490 (E_RNA) where: Base-Base interactions energy: -278.302 where: short stacking energy: -114.867 Base-Backbone interact. energy: -0.004 local terms energy: -123.599757 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -34.656 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -386.775086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.775086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.775086 (E_RNA) where: Base-Base interactions energy: -261.483 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.198 local terms energy: -125.094360 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -374.736445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.736445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.736445 (E_RNA) where: Base-Base interactions energy: -261.505 where: short stacking energy: -116.729 Base-Backbone interact. energy: -0.003 local terms energy: -113.228651 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -342.553021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.553021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.553021 (E_RNA) where: Base-Base interactions energy: -228.944 where: short stacking energy: -100.138 Base-Backbone interact. energy: 0.262 local terms energy: -113.871366 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -300.674115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.674115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.674115 (E_RNA) where: Base-Base interactions energy: -203.202 where: short stacking energy: -79.211 Base-Backbone interact. energy: -0.729 local terms energy: -96.743421 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -318.277217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.277217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.277217 (E_RNA) where: Base-Base interactions energy: -219.524 where: short stacking energy: -84.753 Base-Backbone interact. energy: 1.011 local terms energy: -99.764343 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -313.288162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.288162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.288162 (E_RNA) where: Base-Base interactions energy: -206.131 where: short stacking energy: -80.651 Base-Backbone interact. energy: -0.794 local terms energy: -106.363741 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -124.868731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.868731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.868731 (E_RNA) where: Base-Base interactions energy: -53.211 where: short stacking energy: -47.071 Base-Backbone interact. energy: -1.086 local terms energy: -70.571881 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -3.865 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -116.499794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.499794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.499794 (E_RNA) where: Base-Base interactions energy: -38.115 where: short stacking energy: -37.814 Base-Backbone interact. energy: -0.649 local terms energy: -77.736144 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -1.968 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: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -110.911332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.911332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.911332 (E_RNA) where: Base-Base interactions energy: -35.951 where: short stacking energy: -35.780 Base-Backbone interact. energy: -0.319 local terms energy: -74.640691 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -408.304075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.304075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.304075 (E_RNA) where: Base-Base interactions energy: -289.492 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.007 local terms energy: -118.804959 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -387.866488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.866488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.866488 (E_RNA) where: Base-Base interactions energy: -266.781 where: short stacking energy: -120.649 Base-Backbone interact. energy: -0.391 local terms energy: -120.695218 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -373.842940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.842940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.842940 (E_RNA) where: Base-Base interactions energy: -255.395 where: short stacking energy: -114.828 Base-Backbone interact. energy: -0.229 local terms energy: -118.219015 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -354.079095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.079095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.079095 (E_RNA) where: Base-Base interactions energy: -239.714 where: short stacking energy: -100.871 Base-Backbone interact. energy: -0.976 local terms energy: -113.389157 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -28.875 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: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -305.530450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.530450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.530450 (E_RNA) where: Base-Base interactions energy: -195.904 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.032 local terms energy: -109.594875 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -16.808 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: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -332.622669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.622669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.622669 (E_RNA) where: Base-Base interactions energy: -230.573 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.034 local terms energy: -102.016414 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -29.044 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: 433 Temperature: 1.200000 Total energy: -313.139647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.139647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.139647 (E_RNA) where: Base-Base interactions energy: -205.536 where: short stacking energy: -87.173 Base-Backbone interact. energy: -0.007 local terms energy: -107.596313 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -122.112770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.112770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.112770 (E_RNA) where: Base-Base interactions energy: -48.091 where: short stacking energy: -34.394 Base-Backbone interact. energy: -0.569 local terms energy: -73.453169 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -122.478084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.478084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.478084 (E_RNA) where: Base-Base interactions energy: -48.848 where: short stacking energy: -46.514 Base-Backbone interact. energy: 0.242 local terms energy: -73.871783 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -8.173 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: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -114.367825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.367825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.367825 (E_RNA) where: Base-Base interactions energy: -38.142 where: short stacking energy: -34.756 Base-Backbone interact. energy: 0.241 local terms energy: -76.466030 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: 5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -385.150526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.150526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.150526 (E_RNA) where: Base-Base interactions energy: -258.782 where: short stacking energy: -114.242 Base-Backbone interact. energy: -0.724 local terms energy: -125.644721 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -385.827926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.827926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.827926 (E_RNA) where: Base-Base interactions energy: -261.232 where: short stacking energy: -115.729 Base-Backbone interact. energy: -0.001 local terms energy: -124.594381 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -387.631854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.631854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.631854 (E_RNA) where: Base-Base interactions energy: -262.914 where: short stacking energy: -109.105 Base-Backbone interact. energy: -0.011 local terms energy: -124.705877 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -38.106 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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -347.500506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.500506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.500506 (E_RNA) where: Base-Base interactions energy: -238.320 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.086 local terms energy: -109.095220 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -325.021699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.021699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.021699 (E_RNA) where: Base-Base interactions energy: -218.188 where: short stacking energy: -94.990 Base-Backbone interact. energy: -0.728 local terms energy: -106.104951 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -29.269 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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -307.245786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.245786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.245786 (E_RNA) where: Base-Base interactions energy: -212.033 where: short stacking energy: -88.750 Base-Backbone interact. energy: -0.108 local terms energy: -95.104361 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -282.529695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.529695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.529695 (E_RNA) where: Base-Base interactions energy: -187.896 where: short stacking energy: -72.897 Base-Backbone interact. energy: -0.372 local terms energy: -94.262087 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -113.868681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.868681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.868681 (E_RNA) where: Base-Base interactions energy: -38.955 where: short stacking energy: -34.742 Base-Backbone interact. energy: -1.131 local terms energy: -73.783158 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -3.581 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: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -121.944539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.944539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.944539 (E_RNA) where: Base-Base interactions energy: -37.526 where: short stacking energy: -36.124 Base-Backbone interact. energy: -0.573 local terms energy: -83.845855 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -98.471066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.471066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.471066 (E_RNA) where: Base-Base interactions energy: -29.994 where: short stacking energy: -27.506 Base-Backbone interact. energy: -0.768 local terms energy: -67.708350 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: 4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -390.542640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.542640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.542640 (E_RNA) where: Base-Base interactions energy: -263.118 where: short stacking energy: -115.430 Base-Backbone interact. energy: -0.002 local terms energy: -127.423349 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -36.001 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -387.460309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.460309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.460309 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -115.415 Base-Backbone interact. energy: -0.098 local terms energy: -120.425676 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -364.435248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.435248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.435248 (E_RNA) where: Base-Base interactions energy: -244.871 where: short stacking energy: -105.177 Base-Backbone interact. energy: -0.077 local terms energy: -119.487547 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -31.046 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: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -336.972587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.972587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.972587 (E_RNA) where: Base-Base interactions energy: -230.110 where: short stacking energy: -91.783 Base-Backbone interact. energy: -0.118 local terms energy: -106.744755 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -312.674387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.674387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.674387 (E_RNA) where: Base-Base interactions energy: -208.242 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.284 local terms energy: -104.148841 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -26.933 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: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -329.928444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.928444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.928444 (E_RNA) where: Base-Base interactions energy: -226.297 where: short stacking energy: -99.162 Base-Backbone interact. energy: -0.175 local terms energy: -103.456295 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -297.849968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.849968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.849968 (E_RNA) where: Base-Base interactions energy: -207.913 where: short stacking energy: -80.082 Base-Backbone interact. energy: -0.567 local terms energy: -89.369958 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -25.468 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -171.868625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.868625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.868625 (E_RNA) where: Base-Base interactions energy: -84.878 where: short stacking energy: -55.059 Base-Backbone interact. energy: -1.266 local terms energy: -85.725352 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -16.165 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: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -109.258531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.258531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.258531 (E_RNA) where: Base-Base interactions energy: -33.448 where: short stacking energy: -33.448 Base-Backbone interact. energy: -0.166 local terms energy: -75.644265 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -5.893 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: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -105.182918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.182918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.182918 (E_RNA) where: Base-Base interactions energy: -45.258 where: short stacking energy: -31.309 Base-Backbone interact. energy: 0.119 local terms energy: -60.043942 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: 5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -397.328765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.328765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.328765 (E_RNA) where: Base-Base interactions energy: -270.982 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.633 local terms energy: -125.713834 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -34.297 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -380.084258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.084258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.084258 (E_RNA) where: Base-Base interactions energy: -257.647 where: short stacking energy: -117.723 Base-Backbone interact. energy: 0.299 local terms energy: -122.736569 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -36.662 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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -370.859873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.859873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.859873 (E_RNA) where: Base-Base interactions energy: -255.283 where: short stacking energy: -116.608 Base-Backbone interact. energy: 0.504 local terms energy: -116.080678 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -35.091 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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -348.085237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.085237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.085237 (E_RNA) where: Base-Base interactions energy: -235.189 where: short stacking energy: -102.658 Base-Backbone interact. energy: -0.846 local terms energy: -112.050047 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -28.252 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: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -333.205992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.205992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.205992 (E_RNA) where: Base-Base interactions energy: -226.711 where: short stacking energy: -93.040 Base-Backbone interact. energy: -0.768 local terms energy: -105.726878 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -332.687441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.687441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.687441 (E_RNA) where: Base-Base interactions energy: -225.862 where: short stacking energy: -92.791 Base-Backbone interact. energy: -0.126 local terms energy: -106.699936 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -301.247256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.247256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.247256 (E_RNA) where: Base-Base interactions energy: -203.334 where: short stacking energy: -99.685 Base-Backbone interact. energy: -0.021 local terms energy: -97.892497 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -29.507 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: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -154.758482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.758482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.758482 (E_RNA) where: Base-Base interactions energy: -76.337 where: short stacking energy: -41.935 Base-Backbone interact. energy: -0.498 local terms energy: -77.923448 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -134.458811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.458811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.458811 (E_RNA) where: Base-Base interactions energy: -52.665 where: short stacking energy: -42.887 Base-Backbone interact. energy: -0.146 local terms energy: -81.647469 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -102.799064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.799064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.799064 (E_RNA) where: Base-Base interactions energy: -39.247 where: short stacking energy: -19.456 Base-Backbone interact. energy: 0.886 local terms energy: -64.438757 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: 8.360 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: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -394.728656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.728656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.728656 (E_RNA) where: Base-Base interactions energy: -267.549 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.794 local terms energy: -126.385706 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -386.252869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.252869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.252869 (E_RNA) where: Base-Base interactions energy: -257.324 where: short stacking energy: -115.507 Base-Backbone interact. energy: -0.009 local terms energy: -128.920709 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -375.235180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.235180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.235180 (E_RNA) where: Base-Base interactions energy: -260.749 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.003 local terms energy: -114.483854 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -335.328181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.328181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.328181 (E_RNA) where: Base-Base interactions energy: -226.058 where: short stacking energy: -95.811 Base-Backbone interact. energy: -0.004 local terms energy: -109.265468 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -330.517616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.517616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.517616 (E_RNA) where: Base-Base interactions energy: -230.586 where: short stacking energy: -98.476 Base-Backbone interact. energy: -0.011 local terms energy: -99.920163 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -333.077452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.077452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.077452 (E_RNA) where: Base-Base interactions energy: -225.817 where: short stacking energy: -90.928 Base-Backbone interact. energy: -0.090 local terms energy: -107.170206 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -316.174571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.174571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.174571 (E_RNA) where: Base-Base interactions energy: -210.012 where: short stacking energy: -86.283 Base-Backbone interact. energy: -0.046 local terms energy: -106.116147 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -117.759357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.759357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.759357 (E_RNA) where: Base-Base interactions energy: -44.862 where: short stacking energy: -44.862 Base-Backbone interact. energy: -0.025 local terms energy: -72.872120 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -12.063 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: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -131.207270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.207270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.207270 (E_RNA) where: Base-Base interactions energy: -49.538 where: short stacking energy: -42.078 Base-Backbone interact. energy: -0.034 local terms energy: -81.635716 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -4.864 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: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -107.598810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.598810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.598810 (E_RNA) where: Base-Base interactions energy: -39.689 where: short stacking energy: -27.295 Base-Backbone interact. energy: -0.382 local terms energy: -67.527803 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -1.251 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -393.383397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.383397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.383397 (E_RNA) where: Base-Base interactions energy: -264.991 where: short stacking energy: -112.854 Base-Backbone interact. energy: -0.010 local terms energy: -128.382188 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -373.293128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.293128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.293128 (E_RNA) where: Base-Base interactions energy: -257.672 where: short stacking energy: -119.311 Base-Backbone interact. energy: -0.003 local terms energy: -115.617599 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -380.105087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.105087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.105087 (E_RNA) where: Base-Base interactions energy: -252.894 where: short stacking energy: -117.331 Base-Backbone interact. energy: -0.078 local terms energy: -127.133320 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -352.089271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.089271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.089271 (E_RNA) where: Base-Base interactions energy: -238.164 where: short stacking energy: -91.248 Base-Backbone interact. energy: -0.226 local terms energy: -113.698992 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -340.167421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.167421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.167421 (E_RNA) where: Base-Base interactions energy: -226.000 where: short stacking energy: -105.691 Base-Backbone interact. energy: -0.106 local terms energy: -114.061052 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -32.124 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: 438 Temperature: 1.150000 Total energy: -316.705148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.705148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.705148 (E_RNA) where: Base-Base interactions energy: -217.567 where: short stacking energy: -94.353 Base-Backbone interact. energy: -0.370 local terms energy: -98.768346 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -26.505 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -307.656129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.656129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.656129 (E_RNA) where: Base-Base interactions energy: -208.117 where: short stacking energy: -81.187 Base-Backbone interact. energy: -2.481 local terms energy: -97.058591 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -25.282 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: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -115.775205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.775205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.775205 (E_RNA) where: Base-Base interactions energy: -36.919 where: short stacking energy: -32.644 Base-Backbone interact. energy: 2.295 local terms energy: -81.151292 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -114.562358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.562358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.562358 (E_RNA) where: Base-Base interactions energy: -45.226 where: short stacking energy: -39.519 Base-Backbone interact. energy: -0.994 local terms energy: -68.341903 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -5.664 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: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -114.302927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.302927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.302927 (E_RNA) where: Base-Base interactions energy: -48.068 where: short stacking energy: -43.960 Base-Backbone interact. energy: 0.099 local terms energy: -66.333199 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -10.125 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -389.719608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.719608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.719608 (E_RNA) where: Base-Base interactions energy: -268.838 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.001 local terms energy: -120.880007 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -375.025205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.025205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.025205 (E_RNA) where: Base-Base interactions energy: -256.982 where: short stacking energy: -111.353 Base-Backbone interact. energy: -0.307 local terms energy: -117.735845 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -30.421 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -388.663151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.663151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.663151 (E_RNA) where: Base-Base interactions energy: -260.406 where: short stacking energy: -113.060 Base-Backbone interact. energy: -0.002 local terms energy: -128.254249 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -37.733 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -334.920699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.920699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.920699 (E_RNA) where: Base-Base interactions energy: -226.756 where: short stacking energy: -91.943 Base-Backbone interact. energy: -0.140 local terms energy: -108.024818 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -22.697 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: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -338.675686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.675686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.675686 (E_RNA) where: Base-Base interactions energy: -231.280 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.591 local terms energy: -106.805173 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -32.127 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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -323.017634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.017634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.017634 (E_RNA) where: Base-Base interactions energy: -216.752 where: short stacking energy: -95.011 Base-Backbone interact. energy: -0.165 local terms energy: -106.100772 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -316.586189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.586189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.586189 (E_RNA) where: Base-Base interactions energy: -210.776 where: short stacking energy: -81.338 Base-Backbone interact. energy: -0.410 local terms energy: -105.399285 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -139.905614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.905614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.905614 (E_RNA) where: Base-Base interactions energy: -66.744 where: short stacking energy: -54.829 Base-Backbone interact. energy: 2.130 local terms energy: -75.291066 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -112.869102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.869102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.869102 (E_RNA) where: Base-Base interactions energy: -45.491 where: short stacking energy: -31.474 Base-Backbone interact. energy: -0.463 local terms energy: -66.915100 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -18.703 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: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -107.156974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.156974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.156974 (E_RNA) where: Base-Base interactions energy: -33.163 where: short stacking energy: -33.163 Base-Backbone interact. energy: -0.735 local terms energy: -73.258715 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -2.394 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: 440 Temperature: 0.900000 Total energy: -389.029150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.029150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.029150 (E_RNA) where: Base-Base interactions energy: -264.840 where: short stacking energy: -118.871 Base-Backbone interact. energy: -0.515 local terms energy: -123.674801 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -376.846410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.846410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.846410 (E_RNA) where: Base-Base interactions energy: -264.923 where: short stacking energy: -118.922 Base-Backbone interact. energy: -0.011 local terms energy: -111.912298 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -34.057 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -378.047193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.047193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.047193 (E_RNA) where: Base-Base interactions energy: -257.429 where: short stacking energy: -117.066 Base-Backbone interact. energy: -0.049 local terms energy: -120.569339 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -345.472643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.472643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.472643 (E_RNA) where: Base-Base interactions energy: -236.069 where: short stacking energy: -101.754 Base-Backbone interact. energy: -0.480 local terms energy: -108.923146 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -27.987 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: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -339.364346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.364346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.364346 (E_RNA) where: Base-Base interactions energy: -236.355 where: short stacking energy: -97.177 Base-Backbone interact. energy: -0.779 local terms energy: -102.229971 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -26.563 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: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -332.380065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.380065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.380065 (E_RNA) where: Base-Base interactions energy: -223.510 where: short stacking energy: -87.129 Base-Backbone interact. energy: -0.007 local terms energy: -108.862591 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -299.960568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.960568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.960568 (E_RNA) where: Base-Base interactions energy: -197.355 where: short stacking energy: -78.915 Base-Backbone interact. energy: -0.315 local terms energy: -102.291129 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -25.008 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: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -117.631648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.631648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.631648 (E_RNA) where: Base-Base interactions energy: -48.925 where: short stacking energy: -47.254 Base-Backbone interact. energy: -0.187 local terms energy: -68.520024 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -1.885 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: 440 Temperature: 1.300000 Total energy: -133.016220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.016220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.016220 (E_RNA) where: Base-Base interactions energy: -55.532 where: short stacking energy: -34.827 Base-Backbone interact. energy: -0.232 local terms energy: -77.252721 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -113.846896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.846896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.846896 (E_RNA) where: Base-Base interactions energy: -51.986 where: short stacking energy: -43.356 Base-Backbone interact. energy: -0.807 local terms energy: -61.054373 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -386.610211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.610211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.610211 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -115.622 Base-Backbone interact. energy: -0.440 local terms energy: -126.479439 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -37.874 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -388.969458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.969458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.969458 (E_RNA) where: Base-Base interactions energy: -257.022 where: short stacking energy: -115.619 Base-Backbone interact. energy: -1.419 local terms energy: -130.528100 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -36.694 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: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -379.290914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.290914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.290914 (E_RNA) where: Base-Base interactions energy: -254.310 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.023 local terms energy: -124.957691 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -344.868450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.868450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.868450 (E_RNA) where: Base-Base interactions energy: -238.400 where: short stacking energy: -97.092 Base-Backbone interact. energy: -0.010 local terms energy: -106.458555 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -327.297178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.297178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.297178 (E_RNA) where: Base-Base interactions energy: -225.180 where: short stacking energy: -88.799 Base-Backbone interact. energy: -0.015 local terms energy: -102.101534 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -322.016212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.016212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.016212 (E_RNA) where: Base-Base interactions energy: -232.229 where: short stacking energy: -95.082 Base-Backbone interact. energy: -0.092 local terms energy: -89.694458 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -335.740166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.740166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.740166 (E_RNA) where: Base-Base interactions energy: -215.081 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.834 local terms energy: -119.825260 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -28.072 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: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -158.565825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.565825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.565825 (E_RNA) where: Base-Base interactions energy: -80.354 where: short stacking energy: -44.267 Base-Backbone interact. energy: -0.565 local terms energy: -77.646271 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -120.292466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.292466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.292466 (E_RNA) where: Base-Base interactions energy: -52.409 where: short stacking energy: -51.591 Base-Backbone interact. energy: -0.124 local terms energy: -67.759296 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -10.914 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -116.251028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.251028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.251028 (E_RNA) where: Base-Base interactions energy: -43.776 where: short stacking energy: -33.472 Base-Backbone interact. energy: -0.141 local terms energy: -72.333480 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -2.260 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: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -392.020513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.020513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.020513 (E_RNA) where: Base-Base interactions energy: -267.267 where: short stacking energy: -119.534 Base-Backbone interact. energy: -0.413 local terms energy: -124.340962 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -38.609 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: 442 Temperature: 0.950000 Total energy: -381.615729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.615729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.615729 (E_RNA) where: Base-Base interactions energy: -253.267 where: short stacking energy: -116.303 Base-Backbone interact. energy: -0.020 local terms energy: -128.329438 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -373.241220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.241220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.241220 (E_RNA) where: Base-Base interactions energy: -255.127 where: short stacking energy: -117.627 Base-Backbone interact. energy: -0.018 local terms energy: -118.096315 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -346.295440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.295440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.295440 (E_RNA) where: Base-Base interactions energy: -235.759 where: short stacking energy: -93.896 Base-Backbone interact. energy: -0.401 local terms energy: -110.135161 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -26.533 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: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -317.466547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.466547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.466547 (E_RNA) where: Base-Base interactions energy: -208.617 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.204 local terms energy: -108.645643 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -308.139634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.139634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.139634 (E_RNA) where: Base-Base interactions energy: -213.144 where: short stacking energy: -81.200 Base-Backbone interact. energy: -0.203 local terms energy: -94.792335 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -319.306171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.306171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.306171 (E_RNA) where: Base-Base interactions energy: -218.957 where: short stacking energy: -87.084 Base-Backbone interact. energy: -0.144 local terms energy: -100.204918 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -179.365705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.365705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.365705 (E_RNA) where: Base-Base interactions energy: -112.711 where: short stacking energy: -45.341 Base-Backbone interact. energy: -0.463 local terms energy: -66.191172 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -8.488 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: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -117.169144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.169144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.169144 (E_RNA) where: Base-Base interactions energy: -39.807 where: short stacking energy: -35.941 Base-Backbone interact. energy: 0.547 local terms energy: -77.909699 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -110.529572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.529572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.529572 (E_RNA) where: Base-Base interactions energy: -35.366 where: short stacking energy: -35.366 Base-Backbone interact. energy: -0.095 local terms energy: -75.068854 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -393.373806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.373806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.373806 (E_RNA) where: Base-Base interactions energy: -262.262 where: short stacking energy: -120.959 Base-Backbone interact. energy: -0.123 local terms energy: -130.989707 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -389.449760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.449760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.449760 (E_RNA) where: Base-Base interactions energy: -263.332 where: short stacking energy: -114.914 Base-Backbone interact. energy: -0.014 local terms energy: -126.103487 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -37.969 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: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -380.707852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.707852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.707852 (E_RNA) where: Base-Base interactions energy: -259.995 where: short stacking energy: -118.585 Base-Backbone interact. energy: -0.335 local terms energy: -120.377603 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -340.544472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.544472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.544472 (E_RNA) where: Base-Base interactions energy: -231.831 where: short stacking energy: -93.901 Base-Backbone interact. energy: -0.061 local terms energy: -108.653054 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -26.950 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: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -334.239954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.239954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.239954 (E_RNA) where: Base-Base interactions energy: -227.536 where: short stacking energy: -85.894 Base-Backbone interact. energy: -0.591 local terms energy: -106.113600 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -332.475231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.475231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.475231 (E_RNA) where: Base-Base interactions energy: -224.388 where: short stacking energy: -88.817 Base-Backbone interact. energy: -0.248 local terms energy: -107.840134 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -28.448 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -316.788254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.788254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.788254 (E_RNA) where: Base-Base interactions energy: -216.124 where: short stacking energy: -83.733 Base-Backbone interact. energy: -0.520 local terms energy: -100.143947 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -165.072224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.072224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.072224 (E_RNA) where: Base-Base interactions energy: -89.336 where: short stacking energy: -40.376 Base-Backbone interact. energy: -0.402 local terms energy: -75.334489 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -150.734874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.734874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.734874 (E_RNA) where: Base-Base interactions energy: -79.700 where: short stacking energy: -39.636 Base-Backbone interact. energy: -1.122 local terms energy: -69.912920 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -12.955 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: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -111.950847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.950847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.950847 (E_RNA) where: Base-Base interactions energy: -46.621 where: short stacking energy: -45.180 Base-Backbone interact. energy: 0.992 local terms energy: -66.321475 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -389.960450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.960450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.960450 (E_RNA) where: Base-Base interactions energy: -259.845 where: short stacking energy: -109.783 Base-Backbone interact. energy: -0.052 local terms energy: -130.063341 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -394.597216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.597216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.597216 (E_RNA) where: Base-Base interactions energy: -264.112 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.041 local terms energy: -130.443690 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -36.413 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: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -386.427977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.427977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.427977 (E_RNA) where: Base-Base interactions energy: -252.967 where: short stacking energy: -114.498 Base-Backbone interact. energy: -0.027 local terms energy: -133.433509 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -39.119 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: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -341.687330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.687330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.687330 (E_RNA) where: Base-Base interactions energy: -229.588 where: short stacking energy: -92.006 Base-Backbone interact. energy: -0.500 local terms energy: -111.598839 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -339.478679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.478679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.478679 (E_RNA) where: Base-Base interactions energy: -237.023 where: short stacking energy: -94.466 Base-Backbone interact. energy: -0.180 local terms energy: -102.275611 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -30.068 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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -325.248264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.248264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.248264 (E_RNA) where: Base-Base interactions energy: -217.625 where: short stacking energy: -94.524 Base-Backbone interact. energy: -0.058 local terms energy: -107.564836 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -30.358 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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -326.731008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.731008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.731008 (E_RNA) where: Base-Base interactions energy: -217.069 where: short stacking energy: -90.707 Base-Backbone interact. energy: -0.070 local terms energy: -109.592547 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -181.986268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.986268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.986268 (E_RNA) where: Base-Base interactions energy: -109.423 where: short stacking energy: -51.456 Base-Backbone interact. energy: 0.360 local terms energy: -72.923206 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -10.109 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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -165.030199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.030199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.030199 (E_RNA) where: Base-Base interactions energy: -97.741 where: short stacking energy: -43.880 Base-Backbone interact. energy: -0.283 local terms energy: -67.006941 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -101.286394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.286394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.286394 (E_RNA) where: Base-Base interactions energy: -38.636 where: short stacking energy: -30.788 Base-Backbone interact. energy: -0.282 local terms energy: -62.368952 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -390.417801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.417801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.417801 (E_RNA) where: Base-Base interactions energy: -266.948 where: short stacking energy: -115.768 Base-Backbone interact. energy: -0.008 local terms energy: -123.461772 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -389.628109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.628109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.628109 (E_RNA) where: Base-Base interactions energy: -271.883 where: short stacking energy: -119.418 Base-Backbone interact. energy: -0.478 local terms energy: -117.266610 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -39.068 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -377.304731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.304731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.304731 (E_RNA) where: Base-Base interactions energy: -259.860 where: short stacking energy: -107.751 Base-Backbone interact. energy: -1.747 local terms energy: -115.697875 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -33.089 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: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -335.098553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.098553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.098553 (E_RNA) where: Base-Base interactions energy: -232.403 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.185 local terms energy: -102.510608 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -337.221706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.221706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.221706 (E_RNA) where: Base-Base interactions energy: -226.237 where: short stacking energy: -84.433 Base-Backbone interact. energy: -0.463 local terms energy: -110.521175 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -308.371967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.371967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.371967 (E_RNA) where: Base-Base interactions energy: -217.242 where: short stacking energy: -87.740 Base-Backbone interact. energy: 0.099 local terms energy: -91.228283 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -301.951460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.951460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.951460 (E_RNA) where: Base-Base interactions energy: -203.708 where: short stacking energy: -82.296 Base-Backbone interact. energy: -0.521 local terms energy: -97.722567 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -119.162927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.162927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.162927 (E_RNA) where: Base-Base interactions energy: -44.790 where: short stacking energy: -43.107 Base-Backbone interact. energy: -0.536 local terms energy: -73.837291 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -162.749656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.749656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.749656 (E_RNA) where: Base-Base interactions energy: -83.430 where: short stacking energy: -43.069 Base-Backbone interact. energy: -0.419 local terms energy: -78.900171 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -1.656 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -107.505917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.505917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.505917 (E_RNA) where: Base-Base interactions energy: -41.502 where: short stacking energy: -41.496 Base-Backbone interact. energy: -0.195 local terms energy: -65.809027 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -5.446 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: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -393.196549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.196549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.196549 (E_RNA) where: Base-Base interactions energy: -262.898 where: short stacking energy: -122.160 Base-Backbone interact. energy: -0.090 local terms energy: -130.208421 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -368.864265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.864265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.864265 (E_RNA) where: Base-Base interactions energy: -249.936 where: short stacking energy: -112.433 Base-Backbone interact. energy: 0.216 local terms energy: -119.144221 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -36.658 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -382.102397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.102397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.102397 (E_RNA) where: Base-Base interactions energy: -267.193 where: short stacking energy: -122.717 Base-Backbone interact. energy: -0.013 local terms energy: -114.896321 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -335.579252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.579252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.579252 (E_RNA) where: Base-Base interactions energy: -232.480 where: short stacking energy: -96.332 Base-Backbone interact. energy: 0.425 local terms energy: -103.524592 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -25.790 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: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -305.110632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.110632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.110632 (E_RNA) where: Base-Base interactions energy: -200.215 where: short stacking energy: -80.234 Base-Backbone interact. energy: -1.647 local terms energy: -103.249278 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -320.389593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.389593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.389593 (E_RNA) where: Base-Base interactions energy: -215.986 where: short stacking energy: -86.519 Base-Backbone interact. energy: 0.414 local terms energy: -104.817585 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -299.374804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.374804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.374804 (E_RNA) where: Base-Base interactions energy: -209.124 where: short stacking energy: -84.009 Base-Backbone interact. energy: -0.115 local terms energy: -90.135968 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -128.506047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.506047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.506047 (E_RNA) where: Base-Base interactions energy: -45.881 where: short stacking energy: -33.127 Base-Backbone interact. energy: -0.942 local terms energy: -81.682281 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -182.808380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.808380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.808380 (E_RNA) where: Base-Base interactions energy: -107.900 where: short stacking energy: -43.472 Base-Backbone interact. energy: -0.706 local terms energy: -74.202074 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -114.941407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.941407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.941407 (E_RNA) where: Base-Base interactions energy: -47.830 where: short stacking energy: -45.900 Base-Backbone interact. energy: -0.266 local terms energy: -66.844563 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -396.063370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.063370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.063370 (E_RNA) where: Base-Base interactions energy: -264.929 where: short stacking energy: -123.646 Base-Backbone interact. energy: -0.045 local terms energy: -131.089683 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -39.419 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: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -380.414522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.414522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.414522 (E_RNA) where: Base-Base interactions energy: -265.124 where: short stacking energy: -110.303 Base-Backbone interact. energy: -0.007 local terms energy: -115.283537 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -34.941 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -370.435665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.435665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.435665 (E_RNA) where: Base-Base interactions energy: -243.626 where: short stacking energy: -112.793 Base-Backbone interact. energy: -0.018 local terms energy: -126.790804 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -305.508973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.508973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.508973 (E_RNA) where: Base-Base interactions energy: -208.912 where: short stacking energy: -97.205 Base-Backbone interact. energy: -0.087 local terms energy: -96.509627 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -332.834623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.834623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.834623 (E_RNA) where: Base-Base interactions energy: -218.284 where: short stacking energy: -90.744 Base-Backbone interact. energy: -1.390 local terms energy: -113.160602 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -24.861 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: 447 Temperature: 1.150000 Total energy: -323.357919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.357919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.357919 (E_RNA) where: Base-Base interactions energy: -218.022 where: short stacking energy: -75.828 Base-Backbone interact. energy: 0.786 local terms energy: -106.122128 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -314.189737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.189737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.189737 (E_RNA) where: Base-Base interactions energy: -215.671 where: short stacking energy: -89.848 Base-Backbone interact. energy: -0.436 local terms energy: -98.082555 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -184.859855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.859855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.859855 (E_RNA) where: Base-Base interactions energy: -109.058 where: short stacking energy: -49.910 Base-Backbone interact. energy: -0.181 local terms energy: -75.620413 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -9.563 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -121.340165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.340165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.340165 (E_RNA) where: Base-Base interactions energy: -54.831 where: short stacking energy: -54.831 Base-Backbone interact. energy: -0.025 local terms energy: -66.484282 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -106.183062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.183062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.183062 (E_RNA) where: Base-Base interactions energy: -35.213 where: short stacking energy: -28.165 Base-Backbone interact. energy: -0.293 local terms energy: -70.676930 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -389.802552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.802552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.802552 (E_RNA) where: Base-Base interactions energy: -263.342 where: short stacking energy: -115.752 Base-Backbone interact. energy: -0.614 local terms energy: -125.846048 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -38.524 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: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -387.234585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.234585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.234585 (E_RNA) where: Base-Base interactions energy: -261.410 where: short stacking energy: -115.361 Base-Backbone interact. energy: -0.631 local terms energy: -125.192992 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -35.832 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: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -371.810886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.810886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.810886 (E_RNA) where: Base-Base interactions energy: -250.633 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.959 local terms energy: -120.218341 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -325.618468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.618468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.618468 (E_RNA) where: Base-Base interactions energy: -219.605 where: short stacking energy: -95.003 Base-Backbone interact. energy: -2.355 local terms energy: -103.658330 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -26.317 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: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -306.790464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.790464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.790464 (E_RNA) where: Base-Base interactions energy: -201.653 where: short stacking energy: -82.629 Base-Backbone interact. energy: -0.144 local terms energy: -104.992952 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -26.037 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -331.219873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.219873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.219873 (E_RNA) where: Base-Base interactions energy: -218.038 where: short stacking energy: -88.637 Base-Backbone interact. energy: -0.141 local terms energy: -113.041119 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -23.353 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -316.533014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.533014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.533014 (E_RNA) where: Base-Base interactions energy: -211.188 where: short stacking energy: -84.397 Base-Backbone interact. energy: -0.681 local terms energy: -104.663743 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -30.263 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: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -175.666585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.666585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.666585 (E_RNA) where: Base-Base interactions energy: -104.281 where: short stacking energy: -46.704 Base-Backbone interact. energy: 0.933 local terms energy: -72.318604 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -5.764 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: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -114.966716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.966716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.966716 (E_RNA) where: Base-Base interactions energy: -43.826 where: short stacking energy: -43.826 Base-Backbone interact. energy: -0.380 local terms energy: -70.759867 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -103.228264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.228264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.228264 (E_RNA) where: Base-Base interactions energy: -42.414 where: short stacking energy: -42.414 Base-Backbone interact. energy: 5.300 local terms energy: -66.114515 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -384.222599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.222599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.222599 (E_RNA) where: Base-Base interactions energy: -268.751 where: short stacking energy: -114.075 Base-Backbone interact. energy: -0.726 local terms energy: -114.745828 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -34.797 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: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -385.404460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.404460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.404460 (E_RNA) where: Base-Base interactions energy: -263.705 where: short stacking energy: -121.573 Base-Backbone interact. energy: -0.217 local terms energy: -121.482152 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -388.143497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.143497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.143497 (E_RNA) where: Base-Base interactions energy: -266.743 where: short stacking energy: -115.613 Base-Backbone interact. energy: -0.004 local terms energy: -121.396807 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -37.733 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: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -331.782857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.782857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.782857 (E_RNA) where: Base-Base interactions energy: -215.063 where: short stacking energy: -92.768 Base-Backbone interact. energy: -0.982 local terms energy: -115.737280 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -319.076983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.076983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.076983 (E_RNA) where: Base-Base interactions energy: -212.741 where: short stacking energy: -87.328 Base-Backbone interact. energy: -0.067 local terms energy: -106.268646 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -312.616023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.616023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.616023 (E_RNA) where: Base-Base interactions energy: -203.018 where: short stacking energy: -78.938 Base-Backbone interact. energy: -0.265 local terms energy: -109.332662 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -312.446211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.446211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.446211 (E_RNA) where: Base-Base interactions energy: -213.588 where: short stacking energy: -90.780 Base-Backbone interact. energy: -0.539 local terms energy: -98.319025 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -21.581 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: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -246.795088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.795088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.795088 (E_RNA) where: Base-Base interactions energy: -151.499 where: short stacking energy: -62.121 Base-Backbone interact. energy: -0.092 local terms energy: -95.204484 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -131.936985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.936985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.936985 (E_RNA) where: Base-Base interactions energy: -67.530 where: short stacking energy: -40.689 Base-Backbone interact. energy: -0.880 local terms energy: -63.527169 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -110.561628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.561628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.561628 (E_RNA) where: Base-Base interactions energy: -45.719 where: short stacking energy: -38.539 Base-Backbone interact. energy: 1.343 local terms energy: -66.185852 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -394.823892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.823892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.823892 (E_RNA) where: Base-Base interactions energy: -269.273 where: short stacking energy: -123.527 Base-Backbone interact. energy: -0.665 local terms energy: -124.885837 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -378.992894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.992894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.992894 (E_RNA) where: Base-Base interactions energy: -255.589 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.204 local terms energy: -123.199212 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -377.666023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.666023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.666023 (E_RNA) where: Base-Base interactions energy: -252.279 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.088 local terms energy: -125.299611 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -335.091508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.091508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.091508 (E_RNA) where: Base-Base interactions energy: -228.089 where: short stacking energy: -96.420 Base-Backbone interact. energy: -0.622 local terms energy: -106.379713 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -313.381670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.381670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.381670 (E_RNA) where: Base-Base interactions energy: -204.596 where: short stacking energy: -84.626 Base-Backbone interact. energy: -0.426 local terms energy: -108.359924 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -312.268984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.268984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.268984 (E_RNA) where: Base-Base interactions energy: -208.057 where: short stacking energy: -91.283 Base-Backbone interact. energy: -0.353 local terms energy: -103.858477 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -301.647320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.647320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.647320 (E_RNA) where: Base-Base interactions energy: -196.976 where: short stacking energy: -77.971 Base-Backbone interact. energy: 0.408 local terms energy: -105.079744 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -249.423180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.423180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.423180 (E_RNA) where: Base-Base interactions energy: -162.364 where: short stacking energy: -73.072 Base-Backbone interact. energy: -0.204 local terms energy: -86.854743 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -16.444 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: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -107.368401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.368401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.368401 (E_RNA) where: Base-Base interactions energy: -49.827 where: short stacking energy: -41.120 Base-Backbone interact. energy: -0.242 local terms energy: -57.299396 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -0.929 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: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -113.698409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.698409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.698409 (E_RNA) where: Base-Base interactions energy: -30.674 where: short stacking energy: -30.223 Base-Backbone interact. energy: 1.264 local terms energy: -84.288674 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -392.842583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.842583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.842583 (E_RNA) where: Base-Base interactions energy: -266.573 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.150 local terms energy: -126.119943 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -395.505717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.505717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.505717 (E_RNA) where: Base-Base interactions energy: -269.144 where: short stacking energy: -122.277 Base-Backbone interact. energy: -0.002 local terms energy: -126.360468 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -371.423275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.423275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.423275 (E_RNA) where: Base-Base interactions energy: -258.376 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.604 local terms energy: -112.443775 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -32.563 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: 451 Temperature: 1.050000 Total energy: -341.902822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.902822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.902822 (E_RNA) where: Base-Base interactions energy: -234.868 where: short stacking energy: -100.722 Base-Backbone interact. energy: -0.043 local terms energy: -106.991630 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -344.761212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.761212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.761212 (E_RNA) where: Base-Base interactions energy: -232.189 where: short stacking energy: -95.265 Base-Backbone interact. energy: -0.932 local terms energy: -111.640128 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -347.652553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.652553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.652553 (E_RNA) where: Base-Base interactions energy: -237.606 where: short stacking energy: -94.547 Base-Backbone interact. energy: -0.185 local terms energy: -109.861822 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -28.915 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -306.136189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.136189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.136189 (E_RNA) where: Base-Base interactions energy: -218.829 where: short stacking energy: -90.417 Base-Backbone interact. energy: -0.738 local terms energy: -86.569665 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -7.721 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -24.384 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: 451 Temperature: 1.250000 Total energy: -279.748311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.748311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.748311 (E_RNA) where: Base-Base interactions energy: -194.830 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.715 local terms energy: -84.203345 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -115.484397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.484397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.484397 (E_RNA) where: Base-Base interactions energy: -45.429 where: short stacking energy: -30.536 Base-Backbone interact. energy: -0.276 local terms energy: -69.779842 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: 0.225 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -119.401503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.401503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.401503 (E_RNA) where: Base-Base interactions energy: -48.967 where: short stacking energy: -39.474 Base-Backbone interact. energy: 0.152 local terms energy: -70.586569 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -14.990 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: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -395.201514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.201514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.201514 (E_RNA) where: Base-Base interactions energy: -273.894 where: short stacking energy: -116.153 Base-Backbone interact. energy: -0.620 local terms energy: -120.687562 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -35.402 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: 452 Temperature: 0.950000 Total energy: -395.469201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.469201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.469201 (E_RNA) where: Base-Base interactions energy: -265.263 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.159 local terms energy: -130.047044 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -380.453182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.453182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.453182 (E_RNA) where: Base-Base interactions energy: -254.450 where: short stacking energy: -109.608 Base-Backbone interact. energy: -0.002 local terms energy: -126.000622 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -342.413150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.413150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.413150 (E_RNA) where: Base-Base interactions energy: -237.139 where: short stacking energy: -103.988 Base-Backbone interact. energy: -0.135 local terms energy: -105.139293 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -28.799 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: 452 Temperature: 1.100000 Total energy: -336.544594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.544594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.544594 (E_RNA) where: Base-Base interactions energy: -238.999 where: short stacking energy: -97.402 Base-Backbone interact. energy: -0.226 local terms energy: -97.319731 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -314.108445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.108445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.108445 (E_RNA) where: Base-Base interactions energy: -205.891 where: short stacking energy: -94.328 Base-Backbone interact. energy: -0.085 local terms energy: -108.131936 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -306.931037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.931037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.931037 (E_RNA) where: Base-Base interactions energy: -204.958 where: short stacking energy: -88.077 Base-Backbone interact. energy: -0.200 local terms energy: -101.772974 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -304.005842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.005842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.005842 (E_RNA) where: Base-Base interactions energy: -204.690 where: short stacking energy: -82.932 Base-Backbone interact. energy: -0.212 local terms energy: -99.103993 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -126.267464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.267464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.267464 (E_RNA) where: Base-Base interactions energy: -47.756 where: short stacking energy: -33.248 Base-Backbone interact. energy: -0.164 local terms energy: -78.347785 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: 0.826 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: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -106.176851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.176851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.176851 (E_RNA) where: Base-Base interactions energy: -27.010 where: short stacking energy: -24.580 Base-Backbone interact. energy: -0.133 local terms energy: -79.034245 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -395.826465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.826465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.826465 (E_RNA) where: Base-Base interactions energy: -262.927 where: short stacking energy: -117.619 Base-Backbone interact. energy: -0.005 local terms energy: -132.893577 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -384.059495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.059495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.059495 (E_RNA) where: Base-Base interactions energy: -250.061 where: short stacking energy: -111.327 Base-Backbone interact. energy: -0.229 local terms energy: -133.769779 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -376.935253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.935253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.935253 (E_RNA) where: Base-Base interactions energy: -267.501 where: short stacking energy: -115.211 Base-Backbone interact. energy: 0.345 local terms energy: -109.779374 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -353.778832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.778832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.778832 (E_RNA) where: Base-Base interactions energy: -241.944 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.007 local terms energy: -111.827825 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -338.425239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.425239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.425239 (E_RNA) where: Base-Base interactions energy: -231.165 where: short stacking energy: -101.241 Base-Backbone interact. energy: -0.262 local terms energy: -106.999063 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -313.390079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.390079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.390079 (E_RNA) where: Base-Base interactions energy: -218.352 where: short stacking energy: -85.985 Base-Backbone interact. energy: -0.129 local terms energy: -94.908607 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -310.913854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.913854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.913854 (E_RNA) where: Base-Base interactions energy: -196.011 where: short stacking energy: -92.160 Base-Backbone interact. energy: -0.056 local terms energy: -114.847051 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -302.893799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.893799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.893799 (E_RNA) where: Base-Base interactions energy: -208.347 where: short stacking energy: -80.007 Base-Backbone interact. energy: -0.305 local terms energy: -94.242037 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -20.310 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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -123.616968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.616968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.616968 (E_RNA) where: Base-Base interactions energy: -51.861 where: short stacking energy: -41.608 Base-Backbone interact. energy: 0.211 local terms energy: -71.966606 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -121.593277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.593277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.593277 (E_RNA) where: Base-Base interactions energy: -45.382 where: short stacking energy: -43.841 Base-Backbone interact. energy: 0.170 local terms energy: -76.381005 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -398.780616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.780616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.780616 (E_RNA) where: Base-Base interactions energy: -268.117 where: short stacking energy: -120.157 Base-Backbone interact. energy: -0.231 local terms energy: -130.433242 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -387.435116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.435116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.435116 (E_RNA) where: Base-Base interactions energy: -268.466 where: short stacking energy: -122.492 Base-Backbone interact. energy: -0.009 local terms energy: -118.959658 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -388.104438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.104438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.104438 (E_RNA) where: Base-Base interactions energy: -261.922 where: short stacking energy: -118.382 Base-Backbone interact. energy: -0.426 local terms energy: -125.756660 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -37.611 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: 454 Temperature: 1.050000 Total energy: -339.768061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.768061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.768061 (E_RNA) where: Base-Base interactions energy: -226.654 where: short stacking energy: -95.294 Base-Backbone interact. energy: -0.743 local terms energy: -112.370799 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -30.309 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: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -338.306383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.306383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.306383 (E_RNA) where: Base-Base interactions energy: -230.515 where: short stacking energy: -95.398 Base-Backbone interact. energy: -0.377 local terms energy: -107.414034 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -341.226693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.226693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.226693 (E_RNA) where: Base-Base interactions energy: -239.438 where: short stacking energy: -103.974 Base-Backbone interact. energy: -0.081 local terms energy: -101.707102 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -304.774291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.774291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.774291 (E_RNA) where: Base-Base interactions energy: -212.879 where: short stacking energy: -84.929 Base-Backbone interact. energy: -0.184 local terms energy: -91.710892 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -290.914782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.914782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.914782 (E_RNA) where: Base-Base interactions energy: -191.555 where: short stacking energy: -76.756 Base-Backbone interact. energy: -0.018 local terms energy: -99.341949 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -19.604 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: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -115.326037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.326037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.326037 (E_RNA) where: Base-Base interactions energy: -43.755 where: short stacking energy: -31.886 Base-Backbone interact. energy: -1.586 local terms energy: -69.984808 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -114.931860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.931860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.931860 (E_RNA) where: Base-Base interactions energy: -47.546 where: short stacking energy: -47.546 Base-Backbone interact. energy: 0.176 local terms energy: -67.562674 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -395.054433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.054433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.054433 (E_RNA) where: Base-Base interactions energy: -265.599 where: short stacking energy: -120.402 Base-Backbone interact. energy: -0.551 local terms energy: -128.904583 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -386.777430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.777430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.777430 (E_RNA) where: Base-Base interactions energy: -265.274 where: short stacking energy: -124.073 Base-Backbone interact. energy: -0.011 local terms energy: -121.492902 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -379.210545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.210545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.210545 (E_RNA) where: Base-Base interactions energy: -261.498 where: short stacking energy: -120.655 Base-Backbone interact. energy: -0.461 local terms energy: -117.251707 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -340.901720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.901720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.901720 (E_RNA) where: Base-Base interactions energy: -236.629 where: short stacking energy: -94.414 Base-Backbone interact. energy: 0.421 local terms energy: -104.693024 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -321.390230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.390230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.390230 (E_RNA) where: Base-Base interactions energy: -216.889 where: short stacking energy: -93.716 Base-Backbone interact. energy: -0.403 local terms energy: -104.097720 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -339.329654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.329654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.329654 (E_RNA) where: Base-Base interactions energy: -235.538 where: short stacking energy: -91.352 Base-Backbone interact. energy: -0.183 local terms energy: -103.608721 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -312.251759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.251759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.251759 (E_RNA) where: Base-Base interactions energy: -206.952 where: short stacking energy: -88.361 Base-Backbone interact. energy: -0.361 local terms energy: -104.938644 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -297.107023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.107023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.107023 (E_RNA) where: Base-Base interactions energy: -204.703 where: short stacking energy: -80.636 Base-Backbone interact. energy: -0.355 local terms energy: -92.048744 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -113.375437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.375437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.375437 (E_RNA) where: Base-Base interactions energy: -48.349 where: short stacking energy: -42.900 Base-Backbone interact. energy: -0.145 local terms energy: -64.882236 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -111.186028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.186028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.186028 (E_RNA) where: Base-Base interactions energy: -36.194 where: short stacking energy: -36.194 Base-Backbone interact. energy: 0.380 local terms energy: -75.372304 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -398.052171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.052171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.052171 (E_RNA) where: Base-Base interactions energy: -269.524 where: short stacking energy: -120.616 Base-Backbone interact. energy: -0.076 local terms energy: -128.451581 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -35.772 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: 456 Temperature: 0.950000 Total energy: -390.237800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.237800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.237800 (E_RNA) where: Base-Base interactions energy: -265.396 where: short stacking energy: -123.984 Base-Backbone interact. energy: -0.037 local terms energy: -124.804886 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -37.833 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: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -383.165009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.165009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.165009 (E_RNA) where: Base-Base interactions energy: -255.861 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.001 local terms energy: -127.303253 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -33.491 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: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -344.636201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.636201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.636201 (E_RNA) where: Base-Base interactions energy: -230.167 where: short stacking energy: -100.866 Base-Backbone interact. energy: -0.147 local terms energy: -114.322397 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -331.111394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.111394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.111394 (E_RNA) where: Base-Base interactions energy: -221.534 where: short stacking energy: -88.046 Base-Backbone interact. energy: -0.534 local terms energy: -109.043314 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -323.609648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.609648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.609648 (E_RNA) where: Base-Base interactions energy: -226.033 where: short stacking energy: -95.942 Base-Backbone interact. energy: -0.061 local terms energy: -97.515816 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -300.589166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.589166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.589166 (E_RNA) where: Base-Base interactions energy: -203.087 where: short stacking energy: -80.442 Base-Backbone interact. energy: -0.157 local terms energy: -97.345640 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -314.881999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.881999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.881999 (E_RNA) where: Base-Base interactions energy: -215.040 where: short stacking energy: -91.916 Base-Backbone interact. energy: -0.005 local terms energy: -99.837764 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -29.511 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: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -124.617553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.617553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.617553 (E_RNA) where: Base-Base interactions energy: -50.995 where: short stacking energy: -38.585 Base-Backbone interact. energy: -0.226 local terms energy: -73.396298 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: 2.043 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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -108.638860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.638860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.638860 (E_RNA) where: Base-Base interactions energy: -29.488 where: short stacking energy: -26.017 Base-Backbone interact. energy: -1.239 local terms energy: -77.912146 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: 3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -398.626494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.626494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.626494 (E_RNA) where: Base-Base interactions energy: -273.209 where: short stacking energy: -127.813 Base-Backbone interact. energy: -0.007 local terms energy: -125.409970 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -376.215055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.215055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.215055 (E_RNA) where: Base-Base interactions energy: -253.149 where: short stacking energy: -110.831 Base-Backbone interact. energy: -0.042 local terms energy: -123.023646 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -33.762 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: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -371.995396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.995396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.995396 (E_RNA) where: Base-Base interactions energy: -253.274 where: short stacking energy: -120.623 Base-Backbone interact. energy: -0.028 local terms energy: -118.693781 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -39.384 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: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -330.398294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.398294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.398294 (E_RNA) where: Base-Base interactions energy: -227.522 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.278 local terms energy: -102.598085 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -319.078714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.078714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.078714 (E_RNA) where: Base-Base interactions energy: -217.817 where: short stacking energy: -93.587 Base-Backbone interact. energy: -1.175 local terms energy: -100.085894 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -317.081115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.081115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.081115 (E_RNA) where: Base-Base interactions energy: -209.383 where: short stacking energy: -88.810 Base-Backbone interact. energy: -0.666 local terms energy: -107.032324 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -18.221 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: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -306.291781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.291781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.291781 (E_RNA) where: Base-Base interactions energy: -214.421 where: short stacking energy: -93.759 Base-Backbone interact. energy: -0.151 local terms energy: -91.719431 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -21.970 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: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -317.359480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.359480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.359480 (E_RNA) where: Base-Base interactions energy: -209.198 where: short stacking energy: -76.100 Base-Backbone interact. energy: -0.417 local terms energy: -107.744324 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -117.080143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.080143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.080143 (E_RNA) where: Base-Base interactions energy: -45.216 where: short stacking energy: -35.107 Base-Backbone interact. energy: -0.297 local terms energy: -71.567373 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -103.415262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.415262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.415262 (E_RNA) where: Base-Base interactions energy: -46.345 where: short stacking energy: -44.664 Base-Backbone interact. energy: -0.335 local terms energy: -56.735472 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -392.047172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.047172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.047172 (E_RNA) where: Base-Base interactions energy: -263.152 where: short stacking energy: -119.684 Base-Backbone interact. energy: -0.227 local terms energy: -128.667404 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -34.604 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: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -381.969368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.969368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.969368 (E_RNA) where: Base-Base interactions energy: -263.245 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.230 local terms energy: -118.493487 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -382.307779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.307779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.307779 (E_RNA) where: Base-Base interactions energy: -254.934 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.426 local terms energy: -126.947911 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -337.531078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.531078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.531078 (E_RNA) where: Base-Base interactions energy: -225.065 where: short stacking energy: -99.091 Base-Backbone interact. energy: -0.150 local terms energy: -112.315810 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -28.879 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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -326.448725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.448725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.448725 (E_RNA) where: Base-Base interactions energy: -217.831 where: short stacking energy: -100.900 Base-Backbone interact. energy: -0.372 local terms energy: -108.245613 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -314.268940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.268940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.268940 (E_RNA) where: Base-Base interactions energy: -215.658 where: short stacking energy: -89.001 Base-Backbone interact. energy: -0.205 local terms energy: -98.406031 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -307.622401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.622401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.622401 (E_RNA) where: Base-Base interactions energy: -205.523 where: short stacking energy: -81.995 Base-Backbone interact. energy: -0.334 local terms energy: -101.765355 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -309.893874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.893874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.893874 (E_RNA) where: Base-Base interactions energy: -201.905 where: short stacking energy: -90.303 Base-Backbone interact. energy: -0.468 local terms energy: -107.520934 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -113.627254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.627254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.627254 (E_RNA) where: Base-Base interactions energy: -47.153 where: short stacking energy: -27.947 Base-Backbone interact. energy: -0.640 local terms energy: -65.834737 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: 6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -116.097049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.097049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.097049 (E_RNA) where: Base-Base interactions energy: -35.389 where: short stacking energy: -33.818 Base-Backbone interact. energy: -0.566 local terms energy: -80.141564 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -390.901575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.901575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.901575 (E_RNA) where: Base-Base interactions energy: -265.031 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.008 local terms energy: -125.863276 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -393.740267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.740267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.740267 (E_RNA) where: Base-Base interactions energy: -269.709 where: short stacking energy: -111.747 Base-Backbone interact. energy: -0.655 local terms energy: -123.376734 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -384.433382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.433382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.433382 (E_RNA) where: Base-Base interactions energy: -261.983 where: short stacking energy: -123.963 Base-Backbone interact. energy: -0.574 local terms energy: -121.875839 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -36.951 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -339.761919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.761919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.761919 (E_RNA) where: Base-Base interactions energy: -229.489 where: short stacking energy: -95.069 Base-Backbone interact. energy: -0.841 local terms energy: -109.431621 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -326.130269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.130269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.130269 (E_RNA) where: Base-Base interactions energy: -218.979 where: short stacking energy: -90.270 Base-Backbone interact. energy: -0.065 local terms energy: -107.086273 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -310.479044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.479044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.479044 (E_RNA) where: Base-Base interactions energy: -216.305 where: short stacking energy: -93.336 Base-Backbone interact. energy: -1.028 local terms energy: -93.145873 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -275.316773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.316773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.316773 (E_RNA) where: Base-Base interactions energy: -177.644 where: short stacking energy: -72.729 Base-Backbone interact. energy: -0.141 local terms energy: -97.531025 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -321.956308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.956308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.956308 (E_RNA) where: Base-Base interactions energy: -216.685 where: short stacking energy: -97.862 Base-Backbone interact. energy: 1.597 local terms energy: -106.868612 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -28.791 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: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -108.335253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.335253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.335253 (E_RNA) where: Base-Base interactions energy: -38.861 where: short stacking energy: -35.868 Base-Backbone interact. energy: -0.130 local terms energy: -69.344044 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -6.882 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: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -112.493298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.493298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.493298 (E_RNA) where: Base-Base interactions energy: -51.168 where: short stacking energy: -36.238 Base-Backbone interact. energy: -0.218 local terms energy: -61.107546 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -0.887 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: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -390.877375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.877375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.877375 (E_RNA) where: Base-Base interactions energy: -258.802 where: short stacking energy: -117.097 Base-Backbone interact. energy: -0.067 local terms energy: -132.008250 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -38.604 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: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -388.817293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.817293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.817293 (E_RNA) where: Base-Base interactions energy: -256.598 where: short stacking energy: -115.781 Base-Backbone interact. energy: -0.305 local terms energy: -131.914434 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -382.979239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.979239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.979239 (E_RNA) where: Base-Base interactions energy: -254.739 where: short stacking energy: -116.250 Base-Backbone interact. energy: 0.578 local terms energy: -128.817905 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -37.350 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -326.388381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.388381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.388381 (E_RNA) where: Base-Base interactions energy: -216.527 where: short stacking energy: -90.769 Base-Backbone interact. energy: -0.195 local terms energy: -109.666093 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -26.487 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: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -302.717631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.717631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.717631 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -80.030 Base-Backbone interact. energy: -1.400 local terms energy: -93.933763 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -21.888 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: 460 Temperature: 1.150000 Total energy: -315.543227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.543227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.543227 (E_RNA) where: Base-Base interactions energy: -209.798 where: short stacking energy: -85.099 Base-Backbone interact. energy: -0.481 local terms energy: -105.263884 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -250.966578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.966578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.966578 (E_RNA) where: Base-Base interactions energy: -158.760 where: short stacking energy: -70.417 Base-Backbone interact. energy: -0.333 local terms energy: -91.873768 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -12.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -257.062612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.062612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.062612 (E_RNA) where: Base-Base interactions energy: -172.494 where: short stacking energy: -76.768 Base-Backbone interact. energy: -0.329 local terms energy: -84.239886 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -20.803 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: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -109.170055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.170055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.170055 (E_RNA) where: Base-Base interactions energy: -31.756 where: short stacking energy: -29.082 Base-Backbone interact. energy: -1.163 local terms energy: -76.251632 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -15.149 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -100.010273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.010273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.010273 (E_RNA) where: Base-Base interactions energy: -28.914 where: short stacking energy: -19.388 Base-Backbone interact. energy: -0.424 local terms energy: -70.671410 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: 2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -392.068959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.068959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.068959 (E_RNA) where: Base-Base interactions energy: -265.212 where: short stacking energy: -127.540 Base-Backbone interact. energy: -0.030 local terms energy: -126.826071 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -387.862379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.862379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.862379 (E_RNA) where: Base-Base interactions energy: -259.996 where: short stacking energy: -123.535 Base-Backbone interact. energy: 1.004 local terms energy: -128.870963 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -35.431 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: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -377.769547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.769547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.769547 (E_RNA) where: Base-Base interactions energy: -249.145 where: short stacking energy: -111.341 Base-Backbone interact. energy: -0.345 local terms energy: -128.279847 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -36.194 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -343.260038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.260038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.260038 (E_RNA) where: Base-Base interactions energy: -235.631 where: short stacking energy: -89.867 Base-Backbone interact. energy: -0.372 local terms energy: -107.256800 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -308.221538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.221538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.221538 (E_RNA) where: Base-Base interactions energy: -200.245 where: short stacking energy: -81.025 Base-Backbone interact. energy: -0.594 local terms energy: -107.382494 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -24.619 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: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -306.533437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.533437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.533437 (E_RNA) where: Base-Base interactions energy: -210.912 where: short stacking energy: -82.157 Base-Backbone interact. energy: 1.849 local terms energy: -97.470666 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -22.751 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: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -240.397345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.397345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.397345 (E_RNA) where: Base-Base interactions energy: -157.631 where: short stacking energy: -59.122 Base-Backbone interact. energy: 1.717 local terms energy: -84.483023 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -253.931134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.931134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.931134 (E_RNA) where: Base-Base interactions energy: -160.614 where: short stacking energy: -84.234 Base-Backbone interact. energy: -0.797 local terms energy: -92.520294 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -22.504 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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -111.278978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.278978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.278978 (E_RNA) where: Base-Base interactions energy: -42.932 where: short stacking energy: -40.356 Base-Backbone interact. energy: -0.407 local terms energy: -67.939404 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -101.117990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.117990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.117990 (E_RNA) where: Base-Base interactions energy: -29.636 where: short stacking energy: -26.348 Base-Backbone interact. energy: -0.145 local terms energy: -71.337487 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -7.327 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: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -394.431042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.431042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.431042 (E_RNA) where: Base-Base interactions energy: -264.389 where: short stacking energy: -120.800 Base-Backbone interact. energy: -3.435 local terms energy: -126.607444 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -39.084 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: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -388.441117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.441117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.441117 (E_RNA) where: Base-Base interactions energy: -257.256 where: short stacking energy: -112.683 Base-Backbone interact. energy: -0.000 local terms energy: -131.185150 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -379.914018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.914018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.914018 (E_RNA) where: Base-Base interactions energy: -255.434 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.866 local terms energy: -123.614059 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -336.170386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.170386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.170386 (E_RNA) where: Base-Base interactions energy: -237.723 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.133 local terms energy: -98.314530 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -334.676116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.676116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.676116 (E_RNA) where: Base-Base interactions energy: -225.480 where: short stacking energy: -89.908 Base-Backbone interact. energy: -0.018 local terms energy: -109.178041 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -304.525582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.525582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.525582 (E_RNA) where: Base-Base interactions energy: -199.140 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.162 local terms energy: -105.224304 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -322.762816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.762816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.762816 (E_RNA) where: Base-Base interactions energy: -221.702 where: short stacking energy: -92.915 Base-Backbone interact. energy: -0.117 local terms energy: -100.943521 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -258.941397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.941397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.941397 (E_RNA) where: Base-Base interactions energy: -166.538 where: short stacking energy: -79.922 Base-Backbone interact. energy: -0.123 local terms energy: -92.280493 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -23.782 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: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -104.850513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.850513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.850513 (E_RNA) where: Base-Base interactions energy: -42.653 where: short stacking energy: -37.789 Base-Backbone interact. energy: 1.048 local terms energy: -63.245100 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: 6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -118.544701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.544701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.544701 (E_RNA) where: Base-Base interactions energy: -47.632 where: short stacking energy: -27.001 Base-Backbone interact. energy: -0.153 local terms energy: -70.759745 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: 0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -398.960404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.960404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.960404 (E_RNA) where: Base-Base interactions energy: -274.034 where: short stacking energy: -121.988 Base-Backbone interact. energy: -1.777 local terms energy: -123.149490 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -381.791353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.791353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.791353 (E_RNA) where: Base-Base interactions energy: -262.647 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.333 local terms energy: -118.812011 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -37.984 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: 463 Temperature: 1.000000 Total energy: -379.032617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.032617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.032617 (E_RNA) where: Base-Base interactions energy: -258.291 where: short stacking energy: -116.071 Base-Backbone interact. energy: 0.752 local terms energy: -121.494381 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -337.522237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.522237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.522237 (E_RNA) where: Base-Base interactions energy: -229.996 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.037 local terms energy: -107.489644 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -326.963578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.963578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.963578 (E_RNA) where: Base-Base interactions energy: -226.206 where: short stacking energy: -88.924 Base-Backbone interact. energy: -0.100 local terms energy: -100.656918 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -26.071 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: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -308.825479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.825479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.825479 (E_RNA) where: Base-Base interactions energy: -208.047 where: short stacking energy: -89.196 Base-Backbone interact. energy: -0.541 local terms energy: -100.237661 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -24.309 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: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -307.242791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.242791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.242791 (E_RNA) where: Base-Base interactions energy: -216.174 where: short stacking energy: -98.439 Base-Backbone interact. energy: 0.465 local terms energy: -91.533718 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -247.953650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.953650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.953650 (E_RNA) where: Base-Base interactions energy: -156.505 where: short stacking energy: -71.292 Base-Backbone interact. energy: -0.263 local terms energy: -91.186092 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -109.220755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.220755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.220755 (E_RNA) where: Base-Base interactions energy: -41.829 where: short stacking energy: -37.894 Base-Backbone interact. energy: -0.223 local terms energy: -67.168733 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -104.448016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.448016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.448016 (E_RNA) where: Base-Base interactions energy: -35.945 where: short stacking energy: -35.378 Base-Backbone interact. energy: -0.160 local terms energy: -68.342404 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -6.594 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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -399.511670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.511670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.511670 (E_RNA) where: Base-Base interactions energy: -272.849 where: short stacking energy: -126.684 Base-Backbone interact. energy: -0.905 local terms energy: -125.757508 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -387.824668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.824668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.824668 (E_RNA) where: Base-Base interactions energy: -268.452 where: short stacking energy: -122.201 Base-Backbone interact. energy: -0.280 local terms energy: -119.092617 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -349.214768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.214768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.214768 (E_RNA) where: Base-Base interactions energy: -246.687 where: short stacking energy: -105.738 Base-Backbone interact. energy: -0.213 local terms energy: -102.314754 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -370.959347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.959347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.959347 (E_RNA) where: Base-Base interactions energy: -251.770 where: short stacking energy: -120.903 Base-Backbone interact. energy: -1.097 local terms energy: -118.092331 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -36.366 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: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -318.106317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.106317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.106317 (E_RNA) where: Base-Base interactions energy: -215.704 where: short stacking energy: -89.290 Base-Backbone interact. energy: 0.952 local terms energy: -103.354739 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -329.763530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.763530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.763530 (E_RNA) where: Base-Base interactions energy: -222.139 where: short stacking energy: -104.118 Base-Backbone interact. energy: -0.108 local terms energy: -107.516658 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -305.802871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.802871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.802871 (E_RNA) where: Base-Base interactions energy: -198.191 where: short stacking energy: -84.132 Base-Backbone interact. energy: -0.829 local terms energy: -106.782865 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -241.477068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.477068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.477068 (E_RNA) where: Base-Base interactions energy: -145.895 where: short stacking energy: -47.342 Base-Backbone interact. energy: -0.085 local terms energy: -95.497470 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -17.877 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: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -121.863514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.863514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.863514 (E_RNA) where: Base-Base interactions energy: -52.768 where: short stacking energy: -48.735 Base-Backbone interact. energy: 1.022 local terms energy: -70.117417 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -105.382070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.382070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.382070 (E_RNA) where: Base-Base interactions energy: -35.915 where: short stacking energy: -27.406 Base-Backbone interact. energy: -0.702 local terms energy: -68.764580 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: 2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -391.517202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.517202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.517202 (E_RNA) where: Base-Base interactions energy: -265.208 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.488 local terms energy: -125.820790 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -360.540391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.540391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.540391 (E_RNA) where: Base-Base interactions energy: -243.346 where: short stacking energy: -104.821 Base-Backbone interact. energy: -0.065 local terms energy: -117.130111 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -29.721 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: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -381.233686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.233686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.233686 (E_RNA) where: Base-Base interactions energy: -255.254 where: short stacking energy: -112.365 Base-Backbone interact. energy: -0.016 local terms energy: -125.963866 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -367.000174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.000174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.000174 (E_RNA) where: Base-Base interactions energy: -250.813 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.391 local terms energy: -115.796015 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -313.957519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.957519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.957519 (E_RNA) where: Base-Base interactions energy: -206.321 where: short stacking energy: -93.166 Base-Backbone interact. energy: -0.377 local terms energy: -107.258832 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -338.465128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.465128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.465128 (E_RNA) where: Base-Base interactions energy: -233.378 where: short stacking energy: -98.258 Base-Backbone interact. energy: -0.216 local terms energy: -104.870882 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -25.166 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -301.091781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.091781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.091781 (E_RNA) where: Base-Base interactions energy: -202.325 where: short stacking energy: -81.859 Base-Backbone interact. energy: -0.121 local terms energy: -98.645225 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -222.290382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.290382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.290382 (E_RNA) where: Base-Base interactions energy: -136.679 where: short stacking energy: -65.035 Base-Backbone interact. energy: 1.787 local terms energy: -87.398343 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -12.559 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: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -108.633427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.633427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.633427 (E_RNA) where: Base-Base interactions energy: -42.307 where: short stacking energy: -39.189 Base-Backbone interact. energy: -0.173 local terms energy: -66.153208 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -9.325 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: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -120.528009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.528009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.528009 (E_RNA) where: Base-Base interactions energy: -51.430 where: short stacking energy: -43.645 Base-Backbone interact. energy: -0.187 local terms energy: -68.911200 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -12.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -401.441988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.441988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.441988 (E_RNA) where: Base-Base interactions energy: -268.645 where: short stacking energy: -121.644 Base-Backbone interact. energy: 0.553 local terms energy: -133.349885 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -38.683 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: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -367.777321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.777321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.777321 (E_RNA) where: Base-Base interactions energy: -249.444 where: short stacking energy: -105.719 Base-Backbone interact. energy: -1.193 local terms energy: -117.140364 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -32.591 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -369.492754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.492754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.492754 (E_RNA) where: Base-Base interactions energy: -260.395 where: short stacking energy: -116.931 Base-Backbone interact. energy: -0.132 local terms energy: -108.965345 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -38.219 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: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -362.803620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.803620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.803620 (E_RNA) where: Base-Base interactions energy: -249.066 where: short stacking energy: -117.313 Base-Backbone interact. energy: -0.011 local terms energy: -113.726962 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -334.485988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.485988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.485988 (E_RNA) where: Base-Base interactions energy: -229.784 where: short stacking energy: -97.924 Base-Backbone interact. energy: -0.325 local terms energy: -104.377144 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -304.728054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.728054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.728054 (E_RNA) where: Base-Base interactions energy: -207.627 where: short stacking energy: -92.716 Base-Backbone interact. energy: -0.479 local terms energy: -96.621884 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -303.479424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.479424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.479424 (E_RNA) where: Base-Base interactions energy: -206.566 where: short stacking energy: -85.356 Base-Backbone interact. energy: -1.963 local terms energy: -94.950773 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -20.783 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: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -230.343930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.343930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.343930 (E_RNA) where: Base-Base interactions energy: -130.620 where: short stacking energy: -58.841 Base-Backbone interact. energy: -1.018 local terms energy: -98.706688 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -131.790997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.790997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.790997 (E_RNA) where: Base-Base interactions energy: -54.523 where: short stacking energy: -53.907 Base-Backbone interact. energy: -1.111 local terms energy: -76.157405 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -7.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -114.983009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.983009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.983009 (E_RNA) where: Base-Base interactions energy: -44.825 where: short stacking energy: -44.533 Base-Backbone interact. energy: 2.319 local terms energy: -72.477039 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -12.711 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: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -396.410672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.410672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.410672 (E_RNA) where: Base-Base interactions energy: -276.063 where: short stacking energy: -118.091 Base-Backbone interact. energy: -0.080 local terms energy: -120.267275 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -33.695 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: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -391.853912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.853912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.853912 (E_RNA) where: Base-Base interactions energy: -262.866 where: short stacking energy: -121.467 Base-Backbone interact. energy: 0.498 local terms energy: -129.485629 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -39.140 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: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -361.256835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.256835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.256835 (E_RNA) where: Base-Base interactions energy: -245.454 where: short stacking energy: -98.674 Base-Backbone interact. energy: 0.127 local terms energy: -115.930374 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -24.465 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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -338.484847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.484847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.484847 (E_RNA) where: Base-Base interactions energy: -234.588 where: short stacking energy: -99.370 Base-Backbone interact. energy: -0.383 local terms energy: -103.513192 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -23.256 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: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -358.364949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.364949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.364949 (E_RNA) where: Base-Base interactions energy: -246.085 where: short stacking energy: -110.023 Base-Backbone interact. energy: -0.187 local terms energy: -112.092403 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -35.043 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: -331.004830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.004830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.004830 (E_RNA) where: Base-Base interactions energy: -228.508 where: short stacking energy: -101.778 Base-Backbone interact. energy: -0.303 local terms energy: -102.193474 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -30.008 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: 467 Temperature: 1.200000 Total energy: -286.785992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.785992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.785992 (E_RNA) where: Base-Base interactions energy: -187.398 where: short stacking energy: -80.448 Base-Backbone interact. energy: -0.544 local terms energy: -98.843618 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -225.386780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.386780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.386780 (E_RNA) where: Base-Base interactions energy: -131.833 where: short stacking energy: -61.355 Base-Backbone interact. energy: 0.102 local terms energy: -93.656396 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -14.157 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: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -109.891565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.891565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.891565 (E_RNA) where: Base-Base interactions energy: -41.373 where: short stacking energy: -33.861 Base-Backbone interact. energy: 0.293 local terms energy: -68.810887 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -9.530 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -101.407583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.407583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.407583 (E_RNA) where: Base-Base interactions energy: -39.625 where: short stacking energy: -36.465 Base-Backbone interact. energy: -0.126 local terms energy: -61.657141 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: 2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -393.520095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.520095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.520095 (E_RNA) where: Base-Base interactions energy: -263.467 where: short stacking energy: -124.039 Base-Backbone interact. energy: -0.133 local terms energy: -129.920044 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -39.101 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: 468 Temperature: 0.950000 Total energy: -385.343799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.343799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.343799 (E_RNA) where: Base-Base interactions energy: -262.623 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.043 local terms energy: -122.677993 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -38.404 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: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -334.185964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.185964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.185964 (E_RNA) where: Base-Base interactions energy: -217.017 where: short stacking energy: -92.002 Base-Backbone interact. energy: -0.201 local terms energy: -116.967456 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -331.215872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.215872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.215872 (E_RNA) where: Base-Base interactions energy: -229.080 where: short stacking energy: -88.998 Base-Backbone interact. energy: -0.234 local terms energy: -101.901946 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -11.981 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: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -333.763636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.763636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.763636 (E_RNA) where: Base-Base interactions energy: -235.772 where: short stacking energy: -97.243 Base-Backbone interact. energy: -0.193 local terms energy: -97.798769 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -28.100 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: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -350.253647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.253647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.253647 (E_RNA) where: Base-Base interactions energy: -234.732 where: short stacking energy: -107.441 Base-Backbone interact. energy: -0.076 local terms energy: -115.446036 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -35.274 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: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -304.399136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.399136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.399136 (E_RNA) where: Base-Base interactions energy: -200.178 where: short stacking energy: -88.017 Base-Backbone interact. energy: 1.625 local terms energy: -105.846156 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -232.494075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.494075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.494075 (E_RNA) where: Base-Base interactions energy: -161.184 where: short stacking energy: -63.441 Base-Backbone interact. energy: -0.544 local terms energy: -70.765468 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -3.262 tors. eta vs tors. theta energy: -11.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -111.000085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.000085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.000085 (E_RNA) where: Base-Base interactions energy: -40.495 where: short stacking energy: -36.886 Base-Backbone interact. energy: -0.270 local terms energy: -70.235516 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -12.462 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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -107.105264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.105264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.105264 (E_RNA) where: Base-Base interactions energy: -35.370 where: short stacking energy: -25.705 Base-Backbone interact. energy: 3.695 local terms energy: -75.429709 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -11.608 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: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -400.996956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.996956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.996956 (E_RNA) where: Base-Base interactions energy: -271.586 where: short stacking energy: -120.383 Base-Backbone interact. energy: -0.901 local terms energy: -128.509919 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -37.181 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: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -387.088623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.088623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.088623 (E_RNA) where: Base-Base interactions energy: -261.151 where: short stacking energy: -117.032 Base-Backbone interact. energy: 0.091 local terms energy: -126.028654 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -344.145205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.145205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.145205 (E_RNA) where: Base-Base interactions energy: -223.410 where: short stacking energy: -92.013 Base-Backbone interact. energy: -0.338 local terms energy: -120.396869 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -336.987102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.987102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.987102 (E_RNA) where: Base-Base interactions energy: -227.548 where: short stacking energy: -96.332 Base-Backbone interact. energy: -0.481 local terms energy: -108.958303 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -22.669 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: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -325.971152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.971152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.971152 (E_RNA) where: Base-Base interactions energy: -215.137 where: short stacking energy: -89.473 Base-Backbone interact. energy: -0.108 local terms energy: -110.726041 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -359.955632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.955632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.955632 (E_RNA) where: Base-Base interactions energy: -241.884 where: short stacking energy: -109.021 Base-Backbone interact. energy: -0.019 local terms energy: -118.052682 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -34.068 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: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -302.399886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.399886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.399886 (E_RNA) where: Base-Base interactions energy: -203.412 where: short stacking energy: -88.465 Base-Backbone interact. energy: -0.184 local terms energy: -98.804578 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -238.593540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.593540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.593540 (E_RNA) where: Base-Base interactions energy: -177.159 where: short stacking energy: -63.684 Base-Backbone interact. energy: -0.741 local terms energy: -60.694069 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -3.981 tors. eta vs tors. theta energy: -8.249 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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -116.421305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.421305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.421305 (E_RNA) where: Base-Base interactions energy: -52.061 where: short stacking energy: -42.221 Base-Backbone interact. energy: -0.138 local terms energy: -64.222592 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -111.857099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.857099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.857099 (E_RNA) where: Base-Base interactions energy: -40.343 where: short stacking energy: -35.373 Base-Backbone interact. energy: -0.496 local terms energy: -71.018724 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -403.516702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.516702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.516702 (E_RNA) where: Base-Base interactions energy: -267.802 where: short stacking energy: -123.151 Base-Backbone interact. energy: -0.006 local terms energy: -135.708857 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -39.555 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: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -385.655064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.655064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.655064 (E_RNA) where: Base-Base interactions energy: -256.961 where: short stacking energy: -115.076 Base-Backbone interact. energy: -0.017 local terms energy: -128.676959 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -342.086878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.086878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.086878 (E_RNA) where: Base-Base interactions energy: -229.205 where: short stacking energy: -100.186 Base-Backbone interact. energy: -0.038 local terms energy: -112.843372 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -27.162 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: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -341.649990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.649990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.649990 (E_RNA) where: Base-Base interactions energy: -235.511 where: short stacking energy: -98.349 Base-Backbone interact. energy: -0.109 local terms energy: -106.030416 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -27.832 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: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -365.657076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.657076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.657076 (E_RNA) where: Base-Base interactions energy: -249.008 where: short stacking energy: -113.993 Base-Backbone interact. energy: -0.006 local terms energy: -116.643484 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -320.546595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.546595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.546595 (E_RNA) where: Base-Base interactions energy: -215.040 where: short stacking energy: -86.267 Base-Backbone interact. energy: -0.113 local terms energy: -105.393297 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -305.285780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.285780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.285780 (E_RNA) where: Base-Base interactions energy: -210.628 where: short stacking energy: -90.589 Base-Backbone interact. energy: -2.279 local terms energy: -92.378438 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -199.888441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.888441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.888441 (E_RNA) where: Base-Base interactions energy: -121.033 where: short stacking energy: -42.887 Base-Backbone interact. energy: -0.309 local terms energy: -78.546362 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -7.413 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: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -115.500723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.500723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.500723 (E_RNA) where: Base-Base interactions energy: -44.156 where: short stacking energy: -43.680 Base-Backbone interact. energy: -0.217 local terms energy: -71.127665 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -113.198022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.198022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.198022 (E_RNA) where: Base-Base interactions energy: -44.371 where: short stacking energy: -39.903 Base-Backbone interact. energy: -0.384 local terms energy: -68.443308 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -389.727432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.727432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.727432 (E_RNA) where: Base-Base interactions energy: -264.641 where: short stacking energy: -118.949 Base-Backbone interact. energy: -0.678 local terms energy: -124.408351 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -379.849754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.849754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.849754 (E_RNA) where: Base-Base interactions energy: -260.013 where: short stacking energy: -122.025 Base-Backbone interact. energy: 1.241 local terms energy: -121.077811 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -347.066507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.066507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.066507 (E_RNA) where: Base-Base interactions energy: -245.702 where: short stacking energy: -100.978 Base-Backbone interact. energy: 0.224 local terms energy: -101.588682 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -374.237428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.237428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.237428 (E_RNA) where: Base-Base interactions energy: -244.904 where: short stacking energy: -118.209 Base-Backbone interact. energy: -0.603 local terms energy: -128.731167 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -335.633327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.633327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.633327 (E_RNA) where: Base-Base interactions energy: -229.520 where: short stacking energy: -96.916 Base-Backbone interact. energy: -0.141 local terms energy: -105.971793 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -23.778 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: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -308.049216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.049216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.049216 (E_RNA) where: Base-Base interactions energy: -200.794 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.217 local terms energy: -107.037743 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -26.892 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: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -316.233590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.233590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.233590 (E_RNA) where: Base-Base interactions energy: -219.632 where: short stacking energy: -95.595 Base-Backbone interact. energy: 1.048 local terms energy: -97.650042 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -246.816055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.816055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.816055 (E_RNA) where: Base-Base interactions energy: -159.751 where: short stacking energy: -78.775 Base-Backbone interact. energy: -0.206 local terms energy: -86.859295 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -11.236 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: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -112.309457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.309457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.309457 (E_RNA) where: Base-Base interactions energy: -45.807 where: short stacking energy: -25.297 Base-Backbone interact. energy: -0.200 local terms energy: -66.302168 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: 0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -113.980359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.980359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.980359 (E_RNA) where: Base-Base interactions energy: -49.353 where: short stacking energy: -32.828 Base-Backbone interact. energy: -0.252 local terms energy: -64.374998 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: 3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -390.300890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.300890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.300890 (E_RNA) where: Base-Base interactions energy: -261.734 where: short stacking energy: -125.193 Base-Backbone interact. energy: -0.294 local terms energy: -128.272422 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -38.203 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: 472 Temperature: 0.950000 Total energy: -379.306014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.306014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.306014 (E_RNA) where: Base-Base interactions energy: -260.440 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.008 local terms energy: -118.858084 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -375.861248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.861248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.861248 (E_RNA) where: Base-Base interactions energy: -262.590 where: short stacking energy: -118.957 Base-Backbone interact. energy: -0.001 local terms energy: -113.270778 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -337.863615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.863615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.863615 (E_RNA) where: Base-Base interactions energy: -221.503 where: short stacking energy: -92.702 Base-Backbone interact. energy: -0.424 local terms energy: -115.936542 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -328.763891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.763891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.763891 (E_RNA) where: Base-Base interactions energy: -227.357 where: short stacking energy: -91.211 Base-Backbone interact. energy: -0.439 local terms energy: -100.967502 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -30.053 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: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -312.428176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.428176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.428176 (E_RNA) where: Base-Base interactions energy: -207.662 where: short stacking energy: -80.330 Base-Backbone interact. energy: -0.330 local terms energy: -104.436724 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -300.663843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.663843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.663843 (E_RNA) where: Base-Base interactions energy: -204.317 where: short stacking energy: -91.756 Base-Backbone interact. energy: -0.650 local terms energy: -95.696662 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -19.495 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: 472 Temperature: 1.250000 Total energy: -254.882717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.882717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.882717 (E_RNA) where: Base-Base interactions energy: -166.370 where: short stacking energy: -71.665 Base-Backbone interact. energy: -0.060 local terms energy: -88.453016 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -119.239941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.239941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.239941 (E_RNA) where: Base-Base interactions energy: -56.308 where: short stacking energy: -47.723 Base-Backbone interact. energy: 1.765 local terms energy: -64.697041 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -108.646406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.646406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.646406 (E_RNA) where: Base-Base interactions energy: -29.003 where: short stacking energy: -29.003 Base-Backbone interact. energy: -0.862 local terms energy: -78.781826 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -400.417119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.417119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.417119 (E_RNA) where: Base-Base interactions energy: -266.796 where: short stacking energy: -126.630 Base-Backbone interact. energy: -0.752 local terms energy: -132.869261 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -387.105089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.105089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.105089 (E_RNA) where: Base-Base interactions energy: -267.504 where: short stacking energy: -124.439 Base-Backbone interact. energy: -0.002 local terms energy: -119.599845 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -388.587678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.587678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.587678 (E_RNA) where: Base-Base interactions energy: -268.951 where: short stacking energy: -125.966 Base-Backbone interact. energy: -0.003 local terms energy: -119.634123 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -344.981596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.981596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.981596 (E_RNA) where: Base-Base interactions energy: -234.111 where: short stacking energy: -97.303 Base-Backbone interact. energy: -0.241 local terms energy: -110.629367 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -29.920 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: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -341.643594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.643594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.643594 (E_RNA) where: Base-Base interactions energy: -226.004 where: short stacking energy: -103.164 Base-Backbone interact. energy: -0.204 local terms energy: -115.435645 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -327.135365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.135365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.135365 (E_RNA) where: Base-Base interactions energy: -224.522 where: short stacking energy: -85.879 Base-Backbone interact. energy: 1.560 local terms energy: -104.173058 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -334.195069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.195069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.195069 (E_RNA) where: Base-Base interactions energy: -218.257 where: short stacking energy: -89.254 Base-Backbone interact. energy: -0.635 local terms energy: -115.302741 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -293.700316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.700316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.700316 (E_RNA) where: Base-Base interactions energy: -185.778 where: short stacking energy: -73.891 Base-Backbone interact. energy: -0.366 local terms energy: -107.556607 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -116.596324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.596324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.596324 (E_RNA) where: Base-Base interactions energy: -36.990 where: short stacking energy: -33.302 Base-Backbone interact. energy: -1.008 local terms energy: -78.598152 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -13.308 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: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -107.380783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.380783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.380783 (E_RNA) where: Base-Base interactions energy: -55.335 where: short stacking energy: -36.379 Base-Backbone interact. energy: -0.449 local terms energy: -51.597535 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: 5.097 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: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -393.843285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.843285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.843285 (E_RNA) where: Base-Base interactions energy: -266.003 where: short stacking energy: -120.499 Base-Backbone interact. energy: -0.111 local terms energy: -127.730059 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -381.705073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.705073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.705073 (E_RNA) where: Base-Base interactions energy: -257.690 where: short stacking energy: -116.636 Base-Backbone interact. energy: -0.001 local terms energy: -124.013443 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -380.556084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.556084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.556084 (E_RNA) where: Base-Base interactions energy: -257.960 where: short stacking energy: -109.243 Base-Backbone interact. energy: -0.607 local terms energy: -121.989005 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -34.520 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: 474 Temperature: 1.050000 Total energy: -359.853539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.853539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.853539 (E_RNA) where: Base-Base interactions energy: -243.475 where: short stacking energy: -117.630 Base-Backbone interact. energy: -0.013 local terms energy: -116.366028 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -334.151217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.151217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.151217 (E_RNA) where: Base-Base interactions energy: -222.277 where: short stacking energy: -93.040 Base-Backbone interact. energy: -0.098 local terms energy: -111.775491 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -306.792110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.792110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.792110 (E_RNA) where: Base-Base interactions energy: -207.823 where: short stacking energy: -76.915 Base-Backbone interact. energy: -0.976 local terms energy: -97.992445 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -19.916 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: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -311.662080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.662080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.662080 (E_RNA) where: Base-Base interactions energy: -213.442 where: short stacking energy: -92.215 Base-Backbone interact. energy: -0.120 local terms energy: -98.100367 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -313.091412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.091412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.091412 (E_RNA) where: Base-Base interactions energy: -205.447 where: short stacking energy: -94.008 Base-Backbone interact. energy: 0.801 local terms energy: -108.445194 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -109.117042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.117042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.117042 (E_RNA) where: Base-Base interactions energy: -33.075 where: short stacking energy: -33.914 Base-Backbone interact. energy: 0.397 local terms energy: -76.439661 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -15.997 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -106.073987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.073987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.073987 (E_RNA) where: Base-Base interactions energy: -40.839 where: short stacking energy: -38.164 Base-Backbone interact. energy: 0.959 local terms energy: -66.193474 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -393.235319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.235319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.235319 (E_RNA) where: Base-Base interactions energy: -265.417 where: short stacking energy: -115.329 Base-Backbone interact. energy: -0.008 local terms energy: -127.810144 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -381.021362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.021362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.021362 (E_RNA) where: Base-Base interactions energy: -263.505 where: short stacking energy: -115.172 Base-Backbone interact. energy: -0.097 local terms energy: -117.419367 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -34.701 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: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -378.195269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.195269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.195269 (E_RNA) where: Base-Base interactions energy: -255.924 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.592 local terms energy: -121.678946 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -35.322 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: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -337.236575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.236575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.236575 (E_RNA) where: Base-Base interactions energy: -229.512 where: short stacking energy: -99.359 Base-Backbone interact. energy: -0.331 local terms energy: -107.393790 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -338.101762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.101762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.101762 (E_RNA) where: Base-Base interactions energy: -229.777 where: short stacking energy: -99.334 Base-Backbone interact. energy: -0.978 local terms energy: -107.347165 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -327.660002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.660002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.660002 (E_RNA) where: Base-Base interactions energy: -221.750 where: short stacking energy: -98.551 Base-Backbone interact. energy: -0.076 local terms energy: -105.834174 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -30.874 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: 475 Temperature: 1.200000 Total energy: -313.432682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.432682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.432682 (E_RNA) where: Base-Base interactions energy: -225.237 where: short stacking energy: -90.321 Base-Backbone interact. energy: 1.284 local terms energy: -89.479821 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -224.683593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.683593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.683593 (E_RNA) where: Base-Base interactions energy: -137.199 where: short stacking energy: -61.579 Base-Backbone interact. energy: -0.378 local terms energy: -87.107211 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -120.667300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.667300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.667300 (E_RNA) where: Base-Base interactions energy: -48.945 where: short stacking energy: -48.429 Base-Backbone interact. energy: -0.128 local terms energy: -71.593689 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -104.263214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.263214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.263214 (E_RNA) where: Base-Base interactions energy: -40.292 where: short stacking energy: -31.205 Base-Backbone interact. energy: 0.257 local terms energy: -64.227739 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -4.954 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: 2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -387.352825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.352825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.352825 (E_RNA) where: Base-Base interactions energy: -267.941 where: short stacking energy: -121.220 Base-Backbone interact. energy: -0.966 local terms energy: -118.445848 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -377.767886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.767886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.767886 (E_RNA) where: Base-Base interactions energy: -256.488 where: short stacking energy: -115.592 Base-Backbone interact. energy: -0.071 local terms energy: -121.208870 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -378.283135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.283135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.283135 (E_RNA) where: Base-Base interactions energy: -260.638 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.094 local terms energy: -117.551817 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -336.741817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.741817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.741817 (E_RNA) where: Base-Base interactions energy: -229.871 where: short stacking energy: -92.979 Base-Backbone interact. energy: -0.303 local terms energy: -106.568376 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -31.073 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: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -319.079050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.079050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.079050 (E_RNA) where: Base-Base interactions energy: -217.617 where: short stacking energy: -91.853 Base-Backbone interact. energy: -0.127 local terms energy: -101.335115 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -320.648419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.648419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.648419 (E_RNA) where: Base-Base interactions energy: -220.949 where: short stacking energy: -89.973 Base-Backbone interact. energy: 0.703 local terms energy: -100.402102 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -29.057 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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -313.431340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.431340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.431340 (E_RNA) where: Base-Base interactions energy: -201.866 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.008 local terms energy: -111.557221 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -228.167004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.167004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.167004 (E_RNA) where: Base-Base interactions energy: -139.023 where: short stacking energy: -65.106 Base-Backbone interact. energy: -0.270 local terms energy: -88.874494 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -111.628191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.628191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.628191 (E_RNA) where: Base-Base interactions energy: -48.170 where: short stacking energy: -33.334 Base-Backbone interact. energy: 2.362 local terms energy: -65.820136 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: 3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -114.486164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.486164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.486164 (E_RNA) where: Base-Base interactions energy: -33.521 where: short stacking energy: -29.988 Base-Backbone interact. energy: -0.599 local terms energy: -80.366091 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -3.766 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: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -388.430777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.430777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.430777 (E_RNA) where: Base-Base interactions energy: -264.314 where: short stacking energy: -107.708 Base-Backbone interact. energy: -0.124 local terms energy: -123.992507 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -392.811717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.811717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.811717 (E_RNA) where: Base-Base interactions energy: -268.497 where: short stacking energy: -120.835 Base-Backbone interact. energy: -1.040 local terms energy: -123.274803 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -370.582776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.582776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.582776 (E_RNA) where: Base-Base interactions energy: -248.670 where: short stacking energy: -111.010 Base-Backbone interact. energy: -0.054 local terms energy: -121.859369 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -36.335 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: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -326.684575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.684575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.684575 (E_RNA) where: Base-Base interactions energy: -215.566 where: short stacking energy: -82.190 Base-Backbone interact. energy: -0.731 local terms energy: -110.387735 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -339.998890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.998890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.998890 (E_RNA) where: Base-Base interactions energy: -222.538 where: short stacking energy: -99.867 Base-Backbone interact. energy: -0.574 local terms energy: -116.887459 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -28.547 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: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -314.166966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.166966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.166966 (E_RNA) where: Base-Base interactions energy: -214.215 where: short stacking energy: -68.274 Base-Backbone interact. energy: 2.168 local terms energy: -102.120258 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -300.484274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.484274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.484274 (E_RNA) where: Base-Base interactions energy: -207.838 where: short stacking energy: -85.671 Base-Backbone interact. energy: -0.325 local terms energy: -92.321173 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -27.503 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: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -230.159649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.159649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.159649 (E_RNA) where: Base-Base interactions energy: -148.384 where: short stacking energy: -59.417 Base-Backbone interact. energy: -0.642 local terms energy: -81.133585 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -10.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -115.765721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.765721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.765721 (E_RNA) where: Base-Base interactions energy: -46.260 where: short stacking energy: -26.916 Base-Backbone interact. energy: -1.017 local terms energy: -68.489237 where: bonds (distance) C4'-P energy: -9.106 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: 0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -119.652915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.652915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.652915 (E_RNA) where: Base-Base interactions energy: -50.021 where: short stacking energy: -29.032 Base-Backbone interact. energy: -0.520 local terms energy: -69.111551 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -397.313866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.313866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.313866 (E_RNA) where: Base-Base interactions energy: -269.517 where: short stacking energy: -123.397 Base-Backbone interact. energy: -0.097 local terms energy: -127.700576 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -36.267 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: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -379.677396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.677396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.677396 (E_RNA) where: Base-Base interactions energy: -259.362 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.029 local terms energy: -120.286372 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -384.033618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.033618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.033618 (E_RNA) where: Base-Base interactions energy: -263.054 where: short stacking energy: -115.223 Base-Backbone interact. energy: -0.434 local terms energy: -120.545993 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -312.889528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.889528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.889528 (E_RNA) where: Base-Base interactions energy: -202.667 where: short stacking energy: -88.257 Base-Backbone interact. energy: -0.038 local terms energy: -110.184774 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -331.743505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.743505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.743505 (E_RNA) where: Base-Base interactions energy: -225.394 where: short stacking energy: -90.974 Base-Backbone interact. energy: -0.251 local terms energy: -106.098480 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -316.826636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.826636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.826636 (E_RNA) where: Base-Base interactions energy: -215.172 where: short stacking energy: -83.001 Base-Backbone interact. energy: -0.602 local terms energy: -101.052569 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -301.884267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.884267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.884267 (E_RNA) where: Base-Base interactions energy: -208.773 where: short stacking energy: -86.761 Base-Backbone interact. energy: -0.299 local terms energy: -92.811650 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -241.814757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.814757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.814757 (E_RNA) where: Base-Base interactions energy: -157.734 where: short stacking energy: -61.901 Base-Backbone interact. energy: -0.806 local terms energy: -83.274451 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -12.863 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: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -114.274719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.274719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.274719 (E_RNA) where: Base-Base interactions energy: -54.310 where: short stacking energy: -45.755 Base-Backbone interact. energy: -0.105 local terms energy: -59.859520 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -8.117 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: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -114.042994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.042994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.042994 (E_RNA) where: Base-Base interactions energy: -41.825 where: short stacking energy: -23.502 Base-Backbone interact. energy: -0.727 local terms energy: -71.491336 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: 0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -388.408992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.408992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.408992 (E_RNA) where: Base-Base interactions energy: -267.407 where: short stacking energy: -114.368 Base-Backbone interact. energy: -0.923 local terms energy: -120.078805 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -383.570452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.570452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.570452 (E_RNA) where: Base-Base interactions energy: -253.049 where: short stacking energy: -110.288 Base-Backbone interact. energy: -0.037 local terms energy: -130.484931 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -380.472352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.472352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.472352 (E_RNA) where: Base-Base interactions energy: -267.994 where: short stacking energy: -116.984 Base-Backbone interact. energy: -0.335 local terms energy: -112.143444 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -337.326674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.326674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.326674 (E_RNA) where: Base-Base interactions energy: -221.403 where: short stacking energy: -96.729 Base-Backbone interact. energy: -0.009 local terms energy: -115.915262 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -29.864 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: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -333.754436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.754436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.754436 (E_RNA) where: Base-Base interactions energy: -225.898 where: short stacking energy: -95.413 Base-Backbone interact. energy: -0.026 local terms energy: -107.829932 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -300.307557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.307557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.307557 (E_RNA) where: Base-Base interactions energy: -202.540 where: short stacking energy: -85.705 Base-Backbone interact. energy: -0.431 local terms energy: -97.336158 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -18.453 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: 479 Temperature: 1.200000 Total energy: -315.285029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.285029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.285029 (E_RNA) where: Base-Base interactions energy: -207.109 where: short stacking energy: -79.958 Base-Backbone interact. energy: -0.202 local terms energy: -107.973782 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -222.955182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.955182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.955182 (E_RNA) where: Base-Base interactions energy: -143.187 where: short stacking energy: -68.091 Base-Backbone interact. energy: -0.123 local terms energy: -79.644774 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -122.913889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.913889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.913889 (E_RNA) where: Base-Base interactions energy: -46.165 where: short stacking energy: -33.974 Base-Backbone interact. energy: 2.097 local terms energy: -78.846169 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -8.858 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -99.228764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.228764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.228764 (E_RNA) where: Base-Base interactions energy: -35.304 where: short stacking energy: -29.766 Base-Backbone interact. energy: 0.718 local terms energy: -64.643207 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: 2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -377.546676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.546676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.546676 (E_RNA) where: Base-Base interactions energy: -252.211 where: short stacking energy: -108.225 Base-Backbone interact. energy: -0.033 local terms energy: -125.302218 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -35.450 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: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -374.421235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.421235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.421235 (E_RNA) where: Base-Base interactions energy: -259.646 where: short stacking energy: -113.108 Base-Backbone interact. energy: -0.003 local terms energy: -114.772133 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -391.881060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.881060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.881060 (E_RNA) where: Base-Base interactions energy: -260.822 where: short stacking energy: -113.485 Base-Backbone interact. energy: -0.002 local terms energy: -131.057728 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -346.964602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.964602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.964602 (E_RNA) where: Base-Base interactions energy: -240.809 where: short stacking energy: -98.214 Base-Backbone interact. energy: -0.197 local terms energy: -105.958305 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -342.809102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.809102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.809102 (E_RNA) where: Base-Base interactions energy: -232.894 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.494 local terms energy: -109.420846 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -326.261042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.261042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.261042 (E_RNA) where: Base-Base interactions energy: -223.703 where: short stacking energy: -91.161 Base-Backbone interact. energy: -0.233 local terms energy: -102.324294 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -317.600491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.600491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.600491 (E_RNA) where: Base-Base interactions energy: -212.376 where: short stacking energy: -84.805 Base-Backbone interact. energy: -0.513 local terms energy: -104.711350 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -21.832 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: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -220.622560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.622560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.622560 (E_RNA) where: Base-Base interactions energy: -129.925 where: short stacking energy: -60.062 Base-Backbone interact. energy: 0.009 local terms energy: -90.706904 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -119.706187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.706187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.706187 (E_RNA) where: Base-Base interactions energy: -44.920 where: short stacking energy: -35.990 Base-Backbone interact. energy: -0.321 local terms energy: -74.465095 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -106.816451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.816451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.816451 (E_RNA) where: Base-Base interactions energy: -28.379 where: short stacking energy: -27.614 Base-Backbone interact. energy: -1.087 local terms energy: -77.349879 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -387.523949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.523949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.523949 (E_RNA) where: Base-Base interactions energy: -260.561 where: short stacking energy: -115.995 Base-Backbone interact. energy: -0.028 local terms energy: -126.935388 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -391.465986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.465986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.465986 (E_RNA) where: Base-Base interactions energy: -259.348 where: short stacking energy: -109.325 Base-Backbone interact. energy: -0.598 local terms energy: -131.520184 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -34.413 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: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -382.654148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.654148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.654148 (E_RNA) where: Base-Base interactions energy: -274.771 where: short stacking energy: -121.705 Base-Backbone interact. energy: -0.403 local terms energy: -107.479870 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -340.494792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.494792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.494792 (E_RNA) where: Base-Base interactions energy: -234.011 where: short stacking energy: -95.885 Base-Backbone interact. energy: -0.546 local terms energy: -105.937442 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -340.745311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.745311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.745311 (E_RNA) where: Base-Base interactions energy: -232.438 where: short stacking energy: -88.325 Base-Backbone interact. energy: 0.035 local terms energy: -108.342716 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -325.472618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.472618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.472618 (E_RNA) where: Base-Base interactions energy: -214.947 where: short stacking energy: -99.817 Base-Backbone interact. energy: 0.318 local terms energy: -110.843615 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -309.182892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.182892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.182892 (E_RNA) where: Base-Base interactions energy: -205.385 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.243 local terms energy: -103.555267 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -24.373 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: 481 Temperature: 1.250000 Total energy: -228.109165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.109165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.109165 (E_RNA) where: Base-Base interactions energy: -151.557 where: short stacking energy: -64.145 Base-Backbone interact. energy: 0.028 local terms energy: -76.579774 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -10.484 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: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -123.298946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.298946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.298946 (E_RNA) where: Base-Base interactions energy: -46.305 where: short stacking energy: -46.305 Base-Backbone interact. energy: -0.070 local terms energy: -76.924788 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -11.526 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: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -97.906171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.906171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.906171 (E_RNA) where: Base-Base interactions energy: -32.829 where: short stacking energy: -32.671 Base-Backbone interact. energy: -0.144 local terms energy: -64.933131 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -13.153 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: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -394.178732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.178732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.178732 (E_RNA) where: Base-Base interactions energy: -265.043 where: short stacking energy: -112.608 Base-Backbone interact. energy: -0.642 local terms energy: -128.493676 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -34.405 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: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -383.796295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.796295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.796295 (E_RNA) where: Base-Base interactions energy: -254.577 where: short stacking energy: -117.547 Base-Backbone interact. energy: -0.025 local terms energy: -129.193731 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -372.033317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.033317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.033317 (E_RNA) where: Base-Base interactions energy: -249.741 where: short stacking energy: -110.332 Base-Backbone interact. energy: -0.423 local terms energy: -121.869923 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -32.868 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: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -339.491365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.491365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.491365 (E_RNA) where: Base-Base interactions energy: -235.575 where: short stacking energy: -100.562 Base-Backbone interact. energy: -0.662 local terms energy: -103.254047 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -344.401260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.401260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.401260 (E_RNA) where: Base-Base interactions energy: -240.381 where: short stacking energy: -104.037 Base-Backbone interact. energy: -0.382 local terms energy: -103.638221 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -318.426851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.426851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.426851 (E_RNA) where: Base-Base interactions energy: -213.336 where: short stacking energy: -87.378 Base-Backbone interact. energy: -0.525 local terms energy: -104.565161 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -298.472694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.472694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.472694 (E_RNA) where: Base-Base interactions energy: -205.730 where: short stacking energy: -82.079 Base-Backbone interact. energy: -0.337 local terms energy: -92.405420 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -19.464 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: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -212.298569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.298569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.298569 (E_RNA) where: Base-Base interactions energy: -123.451 where: short stacking energy: -64.854 Base-Backbone interact. energy: -0.084 local terms energy: -88.763405 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -12.885 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -108.748848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.748848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.748848 (E_RNA) where: Base-Base interactions energy: -33.060 where: short stacking energy: -18.472 Base-Backbone interact. energy: 0.276 local terms energy: -75.965195 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -120.516659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.516659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.516659 (E_RNA) where: Base-Base interactions energy: -51.987 where: short stacking energy: -48.282 Base-Backbone interact. energy: 3.694 local terms energy: -72.224013 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -401.291708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.291708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.291708 (E_RNA) where: Base-Base interactions energy: -271.190 where: short stacking energy: -122.064 Base-Backbone interact. energy: -1.460 local terms energy: -128.641878 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -37.791 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: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -385.799970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.799970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.799970 (E_RNA) where: Base-Base interactions energy: -266.251 where: short stacking energy: -115.002 Base-Backbone interact. energy: -0.049 local terms energy: -119.500111 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -374.370203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.370203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.370203 (E_RNA) where: Base-Base interactions energy: -263.540 where: short stacking energy: -113.998 Base-Backbone interact. energy: -0.002 local terms energy: -110.828455 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -329.705955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.705955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.705955 (E_RNA) where: Base-Base interactions energy: -226.894 where: short stacking energy: -85.877 Base-Backbone interact. energy: -0.760 local terms energy: -102.052263 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -334.511981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.511981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.511981 (E_RNA) where: Base-Base interactions energy: -229.058 where: short stacking energy: -102.591 Base-Backbone interact. energy: 1.964 local terms energy: -107.418279 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -313.189612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.189612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.189612 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.316 local terms energy: -96.812061 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -315.141079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.141079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.141079 (E_RNA) where: Base-Base interactions energy: -211.857 where: short stacking energy: -96.812 Base-Backbone interact. energy: -0.015 local terms energy: -103.269225 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -27.693 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: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -220.738034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.738034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.738034 (E_RNA) where: Base-Base interactions energy: -142.454 where: short stacking energy: -65.770 Base-Backbone interact. energy: 5.057 local terms energy: -83.341216 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -14.419 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -114.199210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.199210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.199210 (E_RNA) where: Base-Base interactions energy: -46.086 where: short stacking energy: -27.244 Base-Backbone interact. energy: -0.237 local terms energy: -67.876593 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -113.642310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.642310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.642310 (E_RNA) where: Base-Base interactions energy: -34.627 where: short stacking energy: -29.604 Base-Backbone interact. energy: -0.394 local terms energy: -78.621639 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -1.961 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: 484 Temperature: 0.900000 Total energy: -387.515676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.515676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.515676 (E_RNA) where: Base-Base interactions energy: -261.298 where: short stacking energy: -110.368 Base-Backbone interact. energy: -1.092 local terms energy: -125.126408 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -387.484356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.484356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.484356 (E_RNA) where: Base-Base interactions energy: -257.389 where: short stacking energy: -117.938 Base-Backbone interact. energy: -0.001 local terms energy: -130.094481 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -340.803948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.803948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.803948 (E_RNA) where: Base-Base interactions energy: -242.077 where: short stacking energy: -90.344 Base-Backbone interact. energy: -0.251 local terms energy: -98.476359 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -363.878359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.878359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.878359 (E_RNA) where: Base-Base interactions energy: -256.236 where: short stacking energy: -116.108 Base-Backbone interact. energy: -0.017 local terms energy: -107.625568 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -341.664913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.664913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.664913 (E_RNA) where: Base-Base interactions energy: -227.390 where: short stacking energy: -94.550 Base-Backbone interact. energy: -0.047 local terms energy: -114.227975 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -30.217 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: 484 Temperature: 1.150000 Total energy: -324.292072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.292072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.292072 (E_RNA) where: Base-Base interactions energy: -209.925 where: short stacking energy: -89.593 Base-Backbone interact. energy: -0.431 local terms energy: -113.936449 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -312.055967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.055967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.055967 (E_RNA) where: Base-Base interactions energy: -217.090 where: short stacking energy: -94.862 Base-Backbone interact. energy: -0.208 local terms energy: -94.758480 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -231.111830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.111830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.111830 (E_RNA) where: Base-Base interactions energy: -137.172 where: short stacking energy: -71.501 Base-Backbone interact. energy: 0.149 local terms energy: -94.088752 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -112.238259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.238259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.238259 (E_RNA) where: Base-Base interactions energy: -51.246 where: short stacking energy: -36.702 Base-Backbone interact. energy: 1.631 local terms energy: -62.622615 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -1.237 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: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -104.824860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.824860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.824860 (E_RNA) where: Base-Base interactions energy: -43.806 where: short stacking energy: -43.806 Base-Backbone interact. energy: -0.337 local terms energy: -60.681671 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -406.373234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.373234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.373234 (E_RNA) where: Base-Base interactions energy: -272.851 where: short stacking energy: -127.074 Base-Backbone interact. energy: -1.740 local terms energy: -131.782086 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -387.874537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.874537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.874537 (E_RNA) where: Base-Base interactions energy: -258.275 where: short stacking energy: -111.665 Base-Backbone interact. energy: -0.005 local terms energy: -129.594802 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -339.994728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.994728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.994728 (E_RNA) where: Base-Base interactions energy: -225.333 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.054 local terms energy: -114.607749 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -369.664789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.664789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.664789 (E_RNA) where: Base-Base interactions energy: -251.199 where: short stacking energy: -104.097 Base-Backbone interact. energy: -0.660 local terms energy: -117.806019 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -31.818 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: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -335.193823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.193823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.193823 (E_RNA) where: Base-Base interactions energy: -222.283 where: short stacking energy: -100.751 Base-Backbone interact. energy: -0.122 local terms energy: -112.788463 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -29.235 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: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -300.132583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.132583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.132583 (E_RNA) where: Base-Base interactions energy: -194.777 where: short stacking energy: -88.173 Base-Backbone interact. energy: -1.550 local terms energy: -103.805468 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -307.049099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.049099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.049099 (E_RNA) where: Base-Base interactions energy: -206.565 where: short stacking energy: -80.745 Base-Backbone interact. energy: -0.839 local terms energy: -99.644837 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -220.000131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.000131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.000131 (E_RNA) where: Base-Base interactions energy: -133.869 where: short stacking energy: -60.962 Base-Backbone interact. energy: -1.444 local terms energy: -84.686667 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -107.924297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.924297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.924297 (E_RNA) where: Base-Base interactions energy: -47.140 where: short stacking energy: -37.210 Base-Backbone interact. energy: -0.264 local terms energy: -60.520477 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -2.366 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: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -107.917262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.917262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.917262 (E_RNA) where: Base-Base interactions energy: -41.051 where: short stacking energy: -31.442 Base-Backbone interact. energy: 1.470 local terms energy: -68.335638 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -9.232 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: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -390.313521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.313521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.313521 (E_RNA) where: Base-Base interactions energy: -255.982 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.047 local terms energy: -134.284813 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -385.849941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.849941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.849941 (E_RNA) where: Base-Base interactions energy: -272.157 where: short stacking energy: -121.390 Base-Backbone interact. energy: -0.001 local terms energy: -113.692730 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -384.528788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.528788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.528788 (E_RNA) where: Base-Base interactions energy: -263.518 where: short stacking energy: -123.588 Base-Backbone interact. energy: -0.002 local terms energy: -121.009093 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -38.252 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: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -338.937304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.937304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.937304 (E_RNA) where: Base-Base interactions energy: -234.862 where: short stacking energy: -89.427 Base-Backbone interact. energy: -0.088 local terms energy: -103.986849 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -339.326325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.326325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.326325 (E_RNA) where: Base-Base interactions energy: -234.883 where: short stacking energy: -98.700 Base-Backbone interact. energy: -0.090 local terms energy: -104.353185 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -282.136516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.136516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.136516 (E_RNA) where: Base-Base interactions energy: -184.181 where: short stacking energy: -76.903 Base-Backbone interact. energy: -0.397 local terms energy: -97.558390 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -19.576 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: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -307.446500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.446500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.446500 (E_RNA) where: Base-Base interactions energy: -216.298 where: short stacking energy: -78.449 Base-Backbone interact. energy: -0.119 local terms energy: -91.029360 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -22.865 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: 486 Temperature: 1.250000 Total energy: -223.414878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.414878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.414878 (E_RNA) where: Base-Base interactions energy: -139.591 where: short stacking energy: -69.589 Base-Backbone interact. energy: 0.511 local terms energy: -84.335229 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -10.220 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: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -123.677964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.677964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.677964 (E_RNA) where: Base-Base interactions energy: -49.543 where: short stacking energy: -40.420 Base-Backbone interact. energy: -0.292 local terms energy: -73.842448 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -115.427510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.427510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.427510 (E_RNA) where: Base-Base interactions energy: -44.578 where: short stacking energy: -40.242 Base-Backbone interact. energy: -1.620 local terms energy: -69.230182 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -11.838 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: 487 Temperature: 0.900000 Total energy: -393.129743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.129743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.129743 (E_RNA) where: Base-Base interactions energy: -268.518 where: short stacking energy: -120.364 Base-Backbone interact. energy: -0.300 local terms energy: -124.311985 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -384.293396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.293396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.293396 (E_RNA) where: Base-Base interactions energy: -256.212 where: short stacking energy: -110.227 Base-Backbone interact. energy: -0.821 local terms energy: -127.260929 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -37.067 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: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -388.616393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.616393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.616393 (E_RNA) where: Base-Base interactions energy: -270.891 where: short stacking energy: -122.405 Base-Backbone interact. energy: -0.014 local terms energy: -117.710725 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -339.963047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.963047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.963047 (E_RNA) where: Base-Base interactions energy: -233.771 where: short stacking energy: -99.415 Base-Backbone interact. energy: -0.037 local terms energy: -106.155765 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -26.546 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: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -315.331585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.331585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.331585 (E_RNA) where: Base-Base interactions energy: -215.539 where: short stacking energy: -85.715 Base-Backbone interact. energy: -0.334 local terms energy: -99.458942 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -25.532 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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -326.669554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.669554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.669554 (E_RNA) where: Base-Base interactions energy: -223.675 where: short stacking energy: -97.403 Base-Backbone interact. energy: 0.267 local terms energy: -103.262432 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -8.676 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -291.674138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.674138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.674138 (E_RNA) where: Base-Base interactions energy: -203.443 where: short stacking energy: -78.124 Base-Backbone interact. energy: -0.069 local terms energy: -88.162123 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -14.216 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: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -237.494360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.494360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.494360 (E_RNA) where: Base-Base interactions energy: -152.372 where: short stacking energy: -75.899 Base-Backbone interact. energy: -0.623 local terms energy: -84.499354 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -119.741404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.741404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.741404 (E_RNA) where: Base-Base interactions energy: -55.672 where: short stacking energy: -44.462 Base-Backbone interact. energy: -0.809 local terms energy: -63.261273 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -106.287135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.287135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.287135 (E_RNA) where: Base-Base interactions energy: -42.289 where: short stacking energy: -20.619 Base-Backbone interact. energy: 1.698 local terms energy: -65.695880 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -13.805 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: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -394.602013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.602013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.602013 (E_RNA) where: Base-Base interactions energy: -266.751 where: short stacking energy: -123.981 Base-Backbone interact. energy: -0.103 local terms energy: -127.748501 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -37.192 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: 488 Temperature: 0.950000 Total energy: -372.921424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.921424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.921424 (E_RNA) where: Base-Base interactions energy: -253.546 where: short stacking energy: -108.760 Base-Backbone interact. energy: -0.090 local terms energy: -119.285765 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -375.553884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.553884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.553884 (E_RNA) where: Base-Base interactions energy: -263.746 where: short stacking energy: -124.553 Base-Backbone interact. energy: -0.001 local terms energy: -111.806167 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -38.282 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: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -335.242036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.242036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.242036 (E_RNA) where: Base-Base interactions energy: -228.553 where: short stacking energy: -94.921 Base-Backbone interact. energy: -0.135 local terms energy: -106.553797 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -30.202 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: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -334.356821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.356821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.356821 (E_RNA) where: Base-Base interactions energy: -223.012 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.824 local terms energy: -110.520790 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -321.553603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.553603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.553603 (E_RNA) where: Base-Base interactions energy: -221.866 where: short stacking energy: -87.242 Base-Backbone interact. energy: -0.789 local terms energy: -98.898539 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -262.286543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.286543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.286543 (E_RNA) where: Base-Base interactions energy: -171.609 where: short stacking energy: -78.885 Base-Backbone interact. energy: 0.211 local terms energy: -90.888502 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -245.847214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.847214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.847214 (E_RNA) where: Base-Base interactions energy: -154.187 where: short stacking energy: -75.700 Base-Backbone interact. energy: -0.508 local terms energy: -91.152390 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -12.499 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: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -142.693218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.693218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.693218 (E_RNA) where: Base-Base interactions energy: -67.079 where: short stacking energy: -52.319 Base-Backbone interact. energy: -0.194 local terms energy: -75.419648 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -110.379315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.379315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.379315 (E_RNA) where: Base-Base interactions energy: -45.346 where: short stacking energy: -35.759 Base-Backbone interact. energy: 4.747 local terms energy: -69.780415 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -390.893322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.893322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.893322 (E_RNA) where: Base-Base interactions energy: -262.180 where: short stacking energy: -127.892 Base-Backbone interact. energy: -0.689 local terms energy: -128.024731 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -38.378 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: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -388.695590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.695590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.695590 (E_RNA) where: Base-Base interactions energy: -270.921 where: short stacking energy: -120.529 Base-Backbone interact. energy: -0.537 local terms energy: -117.237201 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -35.439 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: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -378.044286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.044286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.044286 (E_RNA) where: Base-Base interactions energy: -256.314 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.597 local terms energy: -121.133192 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -33.097 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: 489 Temperature: 1.050000 Total energy: -339.141539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.141539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.141539 (E_RNA) where: Base-Base interactions energy: -232.214 where: short stacking energy: -87.111 Base-Backbone interact. energy: -0.015 local terms energy: -106.912943 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -331.769500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.769500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.769500 (E_RNA) where: Base-Base interactions energy: -223.940 where: short stacking energy: -94.555 Base-Backbone interact. energy: -0.699 local terms energy: -107.130608 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -326.361778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.361778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.361778 (E_RNA) where: Base-Base interactions energy: -216.780 where: short stacking energy: -92.092 Base-Backbone interact. energy: -0.030 local terms energy: -109.551909 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -248.571735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.571735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.571735 (E_RNA) where: Base-Base interactions energy: -149.108 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.075 local terms energy: -99.388570 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -248.686420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.686420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.686420 (E_RNA) where: Base-Base interactions energy: -158.326 where: short stacking energy: -74.954 Base-Backbone interact. energy: -0.071 local terms energy: -90.289535 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -9.496 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -113.269927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.269927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.269927 (E_RNA) where: Base-Base interactions energy: -41.489 where: short stacking energy: -29.280 Base-Backbone interact. energy: -0.756 local terms energy: -71.025205 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: 2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -120.743898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.743898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.743898 (E_RNA) where: Base-Base interactions energy: -47.637 where: short stacking energy: -41.260 Base-Backbone interact. energy: 0.102 local terms energy: -73.208421 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -394.660141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.660141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.660141 (E_RNA) where: Base-Base interactions energy: -269.999 where: short stacking energy: -121.992 Base-Backbone interact. energy: -0.022 local terms energy: -124.638956 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -375.030202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.030202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.030202 (E_RNA) where: Base-Base interactions energy: -257.959 where: short stacking energy: -114.740 Base-Backbone interact. energy: -0.108 local terms energy: -116.963405 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -372.974483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.974483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.974483 (E_RNA) where: Base-Base interactions energy: -248.963 where: short stacking energy: -110.696 Base-Backbone interact. energy: -0.045 local terms energy: -123.965640 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -323.942409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.942409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.942409 (E_RNA) where: Base-Base interactions energy: -213.859 where: short stacking energy: -95.638 Base-Backbone interact. energy: -0.142 local terms energy: -109.941074 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -30.152 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: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -336.284113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.284113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.284113 (E_RNA) where: Base-Base interactions energy: -235.242 where: short stacking energy: -99.570 Base-Backbone interact. energy: -0.195 local terms energy: -100.847165 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -323.877994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.877994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.877994 (E_RNA) where: Base-Base interactions energy: -216.355 where: short stacking energy: -89.167 Base-Backbone interact. energy: 0.235 local terms energy: -107.757781 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -238.340572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.340572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.340572 (E_RNA) where: Base-Base interactions energy: -138.369 where: short stacking energy: -59.340 Base-Backbone interact. energy: -0.687 local terms energy: -99.283808 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -10.700 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: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -224.260613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.260613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.260613 (E_RNA) where: Base-Base interactions energy: -137.974 where: short stacking energy: -60.374 Base-Backbone interact. energy: -0.772 local terms energy: -85.514370 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -121.642377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.642377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.642377 (E_RNA) where: Base-Base interactions energy: -49.094 where: short stacking energy: -37.112 Base-Backbone interact. energy: -0.300 local terms energy: -72.248694 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -100.651127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.651127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.651127 (E_RNA) where: Base-Base interactions energy: -34.372 where: short stacking energy: -30.515 Base-Backbone interact. energy: 0.915 local terms energy: -67.193741 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: 0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -390.229756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.229756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.229756 (E_RNA) where: Base-Base interactions energy: -263.877 where: short stacking energy: -119.973 Base-Backbone interact. energy: -0.156 local terms energy: -126.196694 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -384.232193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.232193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.232193 (E_RNA) where: Base-Base interactions energy: -264.329 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.006 local terms energy: -119.897005 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -36.567 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: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -371.813808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.813808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.813808 (E_RNA) where: Base-Base interactions energy: -255.132 where: short stacking energy: -111.782 Base-Backbone interact. energy: -0.108 local terms energy: -116.573991 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -337.431270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.431270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.431270 (E_RNA) where: Base-Base interactions energy: -224.875 where: short stacking energy: -98.050 Base-Backbone interact. energy: -0.221 local terms energy: -112.335896 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -28.697 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: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -340.060631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.060631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.060631 (E_RNA) where: Base-Base interactions energy: -225.920 where: short stacking energy: -91.331 Base-Backbone interact. energy: -0.865 local terms energy: -113.275807 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -316.834275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.834275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.834275 (E_RNA) where: Base-Base interactions energy: -215.069 where: short stacking energy: -90.546 Base-Backbone interact. energy: -0.076 local terms energy: -101.689596 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -244.141406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.141406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.141406 (E_RNA) where: Base-Base interactions energy: -154.433 where: short stacking energy: -68.402 Base-Backbone interact. energy: -0.333 local terms energy: -89.376059 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -226.432937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.432937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.432937 (E_RNA) where: Base-Base interactions energy: -147.414 where: short stacking energy: -66.575 Base-Backbone interact. energy: -0.626 local terms energy: -78.393550 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -12.058 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: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -111.771982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.771982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.771982 (E_RNA) where: Base-Base interactions energy: -37.332 where: short stacking energy: -30.625 Base-Backbone interact. energy: -0.443 local terms energy: -73.996450 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: 1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -116.960944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.960944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.960944 (E_RNA) where: Base-Base interactions energy: -49.548 where: short stacking energy: -29.975 Base-Backbone interact. energy: -0.938 local terms energy: -66.474871 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -16.056 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: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -394.763208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.763208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.763208 (E_RNA) where: Base-Base interactions energy: -276.234 where: short stacking energy: -121.585 Base-Backbone interact. energy: 0.102 local terms energy: -118.631007 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -386.458212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.458212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.458212 (E_RNA) where: Base-Base interactions energy: -262.067 where: short stacking energy: -123.766 Base-Backbone interact. energy: -0.012 local terms energy: -124.379223 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -378.672787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.672787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.672787 (E_RNA) where: Base-Base interactions energy: -254.741 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.915 local terms energy: -123.017210 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -344.990284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.990284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.990284 (E_RNA) where: Base-Base interactions energy: -240.091 where: short stacking energy: -101.203 Base-Backbone interact. energy: -1.160 local terms energy: -103.739622 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -326.842341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.842341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.842341 (E_RNA) where: Base-Base interactions energy: -225.108 where: short stacking energy: -92.095 Base-Backbone interact. energy: 0.372 local terms energy: -102.106600 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -314.083760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.083760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.083760 (E_RNA) where: Base-Base interactions energy: -222.685 where: short stacking energy: -91.385 Base-Backbone interact. energy: -0.521 local terms energy: -90.877898 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -224.233248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.233248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.233248 (E_RNA) where: Base-Base interactions energy: -122.956 where: short stacking energy: -64.406 Base-Backbone interact. energy: -0.829 local terms energy: -100.448148 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -19.658 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: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -213.780122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.780122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.780122 (E_RNA) where: Base-Base interactions energy: -127.382 where: short stacking energy: -67.807 Base-Backbone interact. energy: -0.297 local terms energy: -86.101060 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -118.850978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.850978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.850978 (E_RNA) where: Base-Base interactions energy: -41.604 where: short stacking energy: -19.447 Base-Backbone interact. energy: -0.880 local terms energy: -76.366985 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: 0.601 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: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -111.144727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.144727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.144727 (E_RNA) where: Base-Base interactions energy: -37.870 where: short stacking energy: -35.022 Base-Backbone interact. energy: 0.562 local terms energy: -73.836414 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -399.668792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.668792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.668792 (E_RNA) where: Base-Base interactions energy: -283.325 where: short stacking energy: -130.029 Base-Backbone interact. energy: -0.002 local terms energy: -116.341709 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -389.810299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.810299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.810299 (E_RNA) where: Base-Base interactions energy: -264.072 where: short stacking energy: -119.517 Base-Backbone interact. energy: 0.498 local terms energy: -126.235454 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -381.683880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.683880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.683880 (E_RNA) where: Base-Base interactions energy: -258.857 where: short stacking energy: -113.980 Base-Backbone interact. energy: -0.006 local terms energy: -122.821273 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -338.938821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.938821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.938821 (E_RNA) where: Base-Base interactions energy: -221.539 where: short stacking energy: -85.775 Base-Backbone interact. energy: -0.118 local terms energy: -117.282227 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -334.146849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.146849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.146849 (E_RNA) where: Base-Base interactions energy: -228.081 where: short stacking energy: -90.072 Base-Backbone interact. energy: -0.144 local terms energy: -105.921773 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -320.922518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.922518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.922518 (E_RNA) where: Base-Base interactions energy: -212.843 where: short stacking energy: -76.136 Base-Backbone interact. energy: -0.170 local terms energy: -107.909761 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -224.126849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.126849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.126849 (E_RNA) where: Base-Base interactions energy: -133.166 where: short stacking energy: -68.775 Base-Backbone interact. energy: -0.136 local terms energy: -90.824475 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -12.997 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -265.588199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.588199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.588199 (E_RNA) where: Base-Base interactions energy: -176.077 where: short stacking energy: -71.837 Base-Backbone interact. energy: -0.337 local terms energy: -89.174793 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -116.356342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.356342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.356342 (E_RNA) where: Base-Base interactions energy: -54.384 where: short stacking energy: -36.675 Base-Backbone interact. energy: 1.024 local terms energy: -62.995977 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -99.749033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.749033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.749033 (E_RNA) where: Base-Base interactions energy: -34.922 where: short stacking energy: -30.896 Base-Backbone interact. energy: 0.938 local terms energy: -65.764839 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: 1.616 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) out arg RESULTS//1/LLLL-7199807b_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -401.341712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.341712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.341712 (E_RNA) where: Base-Base interactions energy: -275.197 where: short stacking energy: -127.753 Base-Backbone interact. energy: -0.174 local terms energy: -125.971257 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -388.740186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.740186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.740186 (E_RNA) where: Base-Base interactions energy: -262.736 where: short stacking energy: -122.609 Base-Backbone interact. energy: -0.299 local terms energy: -125.705959 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -40.225 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: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -372.932995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.932995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.932995 (E_RNA) where: Base-Base interactions energy: -248.388 where: short stacking energy: -102.652 Base-Backbone interact. energy: -0.090 local terms energy: -124.454809 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -32.344 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: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -340.872109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.872109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.872109 (E_RNA) where: Base-Base interactions energy: -234.594 where: short stacking energy: -97.253 Base-Backbone interact. energy: 2.885 local terms energy: -109.162988 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -29.624 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: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -335.334769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.334769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.334769 (E_RNA) where: Base-Base interactions energy: -241.963 where: short stacking energy: -99.320 Base-Backbone interact. energy: -0.228 local terms energy: -93.144141 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -317.602780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.602780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.602780 (E_RNA) where: Base-Base interactions energy: -211.227 where: short stacking energy: -90.039 Base-Backbone interact. energy: -0.249 local terms energy: -106.127337 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -296.427854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.427854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.427854 (E_RNA) where: Base-Base interactions energy: -196.385 where: short stacking energy: -82.172 Base-Backbone interact. energy: -0.493 local terms energy: -99.549825 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -211.501155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.501155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.501155 (E_RNA) where: Base-Base interactions energy: -132.581 where: short stacking energy: -60.035 Base-Backbone interact. energy: -0.503 local terms energy: -78.416773 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -10.619 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: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -118.808149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.808149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.808149 (E_RNA) where: Base-Base interactions energy: -52.552 where: short stacking energy: -43.775 Base-Backbone interact. energy: 0.396 local terms energy: -66.652742 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -13.216 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -117.391234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.391234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.391234 (E_RNA) where: Base-Base interactions energy: -38.405 where: short stacking energy: -37.990 Base-Backbone interact. energy: -1.067 local terms energy: -77.918902 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -5.137 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -401.355745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.355745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.355745 (E_RNA) where: Base-Base interactions energy: -272.758 where: short stacking energy: -121.529 Base-Backbone interact. energy: -0.006 local terms energy: -128.591780 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -385.246210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.246210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.246210 (E_RNA) where: Base-Base interactions energy: -263.732 where: short stacking energy: -112.787 Base-Backbone interact. energy: -0.290 local terms energy: -121.223367 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -379.252551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.252551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.252551 (E_RNA) where: Base-Base interactions energy: -260.821 where: short stacking energy: -119.526 Base-Backbone interact. energy: 0.413 local terms energy: -118.844154 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -342.801302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.801302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.801302 (E_RNA) where: Base-Base interactions energy: -224.960 where: short stacking energy: -91.937 Base-Backbone interact. energy: -0.005 local terms energy: -117.836150 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -34.010 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: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -332.875137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.875137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.875137 (E_RNA) where: Base-Base interactions energy: -226.114 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.063 local terms energy: -106.698196 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -317.257766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.257766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.257766 (E_RNA) where: Base-Base interactions energy: -213.994 where: short stacking energy: -84.532 Base-Backbone interact. energy: -0.238 local terms energy: -103.025399 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -20.198 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: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -322.710978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.710978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.710978 (E_RNA) where: Base-Base interactions energy: -216.464 where: short stacking energy: -98.638 Base-Backbone interact. energy: -0.581 local terms energy: -105.666457 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -34.292 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: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -252.413818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.413818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.413818 (E_RNA) where: Base-Base interactions energy: -166.306 where: short stacking energy: -72.142 Base-Backbone interact. energy: -0.515 local terms energy: -85.592391 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -119.278316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.278316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.278316 (E_RNA) where: Base-Base interactions energy: -33.764 where: short stacking energy: -32.459 Base-Backbone interact. energy: 3.009 local terms energy: -88.523989 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -113.494205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.494205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.494205 (E_RNA) where: Base-Base interactions energy: -36.411 where: short stacking energy: -31.878 Base-Backbone interact. energy: -0.346 local terms energy: -76.737684 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -1.524 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -395.076943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.076943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.076943 (E_RNA) where: Base-Base interactions energy: -261.987 where: short stacking energy: -118.533 Base-Backbone interact. energy: -0.013 local terms energy: -133.076966 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -376.932200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.932200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.932200 (E_RNA) where: Base-Base interactions energy: -253.364 where: short stacking energy: -108.886 Base-Backbone interact. energy: -0.052 local terms energy: -123.515886 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -378.834479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.834479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.834479 (E_RNA) where: Base-Base interactions energy: -260.735 where: short stacking energy: -115.732 Base-Backbone interact. energy: -0.301 local terms energy: -117.798525 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -36.952 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: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -353.982595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.982595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.982595 (E_RNA) where: Base-Base interactions energy: -246.290 where: short stacking energy: -103.452 Base-Backbone interact. energy: -0.401 local terms energy: -107.291519 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -325.403280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.403280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.403280 (E_RNA) where: Base-Base interactions energy: -223.134 where: short stacking energy: -94.889 Base-Backbone interact. energy: -0.809 local terms energy: -101.459914 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -13.328 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: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -298.788228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.788228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.788228 (E_RNA) where: Base-Base interactions energy: -205.933 where: short stacking energy: -75.491 Base-Backbone interact. energy: -0.097 local terms energy: -92.758738 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -315.588728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.588728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.588728 (E_RNA) where: Base-Base interactions energy: -216.161 where: short stacking energy: -101.605 Base-Backbone interact. energy: -0.041 local terms energy: -99.387289 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -244.165103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.165103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.165103 (E_RNA) where: Base-Base interactions energy: -159.048 where: short stacking energy: -66.624 Base-Backbone interact. energy: -0.079 local terms energy: -85.037828 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -10.922 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: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -118.364211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.364211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.364211 (E_RNA) where: Base-Base interactions energy: -58.741 where: short stacking energy: -45.442 Base-Backbone interact. energy: -0.100 local terms energy: -59.522606 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -108.084393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.084393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.084393 (E_RNA) where: Base-Base interactions energy: -42.880 where: short stacking energy: -41.834 Base-Backbone interact. energy: -0.396 local terms energy: -64.808443 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -4.901 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)